N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

C20H21N3O3S2 — CID 56943317

IUPACN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H21N3O3S2/c24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,24)
InChIKeyPSFMSIBWXNQQGW-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.40
Rot. Bonds5

About N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 56943317) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID56943317
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H21N3O3S2/c24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,24)
InChIKeyPSFMSIBWXNQQGW-UHFFFAOYSA-N
XLogP3.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-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-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 56943317) is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1.
What is the InChIKey of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is PSFMSIBWXNQQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,24).
What are the key properties of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 56943317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).