N-(5-Benzylthiazol-2-yl)cyclohexanecarboxamide

ID: ALA3394551

Chembl Id: CHEMBL3394551

Cas Number: 313469-88-4

PubChem CID: 741544

Max Phase: Preclinical

Molecular Formula: C17H20N2OS

Molecular Weight: 300.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncc(Cc2ccccc2)s1)C1CCCCC1

Standard InChI:  InChI=1S/C17H20N2OS/c20-16(14-9-5-2-6-10-14)19-17-18-12-15(21-17)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20)

Standard InChI Key:  YVKZZKOGSXBRKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3394551

   N-(5-benzyl-1,3-thiazol-2-yl)cyclohexanecarboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.43

Molecular Weight (Monoisotopic): 300.1296

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.01

CX Basic pKa: 0.22

CX LogP: 4.89

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.83

References

1. Khalil A, Edwards JA, Rappleye CA, Tjarks W..  (2015)  Design, synthesis, and biological evaluation of aminothiazole derivatives against the fungal pathogens Histoplasma capsulatum and Cryptococcus neoformans.,  23  (3): [PMID:25543205] [10.1016/j.bmc.2014.12.006]

2. Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA..  (2018)  Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans.,  26  (9): [PMID:29580849] [10.1016/j.bmc.2018.01.024]

Source

Source(1):

• Scientific Literature