2-(3,3-Dimethylpiperidin-1yl)-N-[7(4H)-oxo-5,6-dihydro-1,3-benzothiazol-2-yl]acetamide Hydrochloride

ID: ALA1929288

Chembl Id: CHEMBL1929288

PubChem CID: 57392404

Max Phase: Preclinical

Molecular Formula: C16H24ClN3O2S

Molecular Weight: 321.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CC(=O)Nc2nc3c(s2)C(=O)CCC3)C1.Cl

Standard InChI:  InChI=1S/C16H23N3O2S.ClH/c1-16(2)7-4-8-19(10-16)9-13(21)18-15-17-11-5-3-6-12(20)14(11)22-15;/h3-10H2,1-2H3,(H,17,18,21);1H

Standard InChI Key:  CXLKBYVXESTINI-UHFFFAOYSA-N

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: 321.45

Molecular Weight (Monoisotopic): 321.1511

AlogP: 2.72

#Rotatable Bonds: 3

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 5.60

CX LogP: 2.35

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -1.63

References

1. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F..  (2011)  Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands.,  19  (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023]

Source

Source(1):

• Scientific Literature