N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide

C21H22FN3OS2 — CID 169242514

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(Sc4cccc(F)c4)CC3)sc2c1
InChIInChI=1S/C21H22FN3OS2/c1-13-10-14(2)19-18(11-13)27-21(23-19)24-20(26)15-6-8-25(9-7-15)28-17-5-3-4-16(22)12-17/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,24,26)
InChIKeyOQHGASSHQWNMNW-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.41
Rot. Bonds4

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide (PubChem CID 169242514) has the molecular formula C21H22FN3OS2 and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide
PubChem CID169242514
Molecular FormulaC21H22FN3OS2
Molecular Weight415.56 g/mol
Exact Mass415.12
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(Sc4cccc(F)c4)CC3)sc2c1
InChIInChI=1S/C21H22FN3OS2/c1-13-10-14(2)19-18(11-13)27-21(23-19)24-20(26)15-6-8-25(9-7-15)28-17-5-3-4-16(22)12-17/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,24,26)
InChIKeyOQHGASSHQWNMNW-UHFFFAOYSA-N
XLogP5.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide (CID 169242514) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide is Cc1cc(C)c2nc(NC(=O)C3CCN(Sc4cccc(F)c4)CC3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide?
The InChIKey is OQHGASSHQWNMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS2/c1-13-10-14(2)19-18(11-13)27-21(23-19)24-20(26)15-6-8-25(9-7-15)28-17-5-3-4-16(22)12-17/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,24,26).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide is sourced from PubChem (CID 169242514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).