1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide

C24H29N3O3S3 — CID 16862427

About 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide (PubChem CID 16862427) has the molecular formula C24H29N3O3S3 and a molecular weight of 503.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
• PubChem CID: 16862427
• Molecular Formula: C24H29N3O3S3
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
• SMILES: CSCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C24H29N3O3S3/c1-17-14-18(2)22-21(15-17)27(12-13-31-3)24(32-22)25-23(28)19-8-7-11-26(16-19)33(29,30)20-9-5-4-6-10-20/h4-6,9-10,14-15,19H,7-8,11-13,16H2,1-3H3/b25-24-
• InChIKey: GWKUIWMJFIANMP-IZHYLOQSSA-N
• XLogP: 4.21
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide (CID 16862427) is 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide is CSCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c(C)cc(C)cc21.

What is the InChIKey of 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

The InChIKey is GWKUIWMJFIANMP-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O3S3/c1-17-14-18(2)22-21(15-17)27(12-13-31-3)24(32-22)25-23(28)19-8-7-11-26(16-19)33(29,30)20-9-5-4-6-10-20/h4-6,9-10,14-15,19H,7-8,11-13,16H2,1-3H3/b25-24-.

What are the key properties of 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?

1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide has a molecular weight of 503.72 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide is sourced from PubChem (CID 16862427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).