1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C25H25ClN4O3S3 — CID 43968173

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 43968173) has the molecular formula C25H25ClN4O3S3 and a molecular weight of 561.15 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 43968173
• Molecular Formula: C25H25ClN4O3S3
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.08
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• SMILES: Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc2c1
• InChI: InChI=1S/C25H25ClN4O3S3/c1-16-12-17(2)23-20(13-16)28-25(35-23)30(15-18-4-3-9-27-14-18)24(31)19-7-10-29(11-8-19)36(32,33)22-6-5-21(26)34-22/h3-6,9,12-14,19H,7-8,10-11,15H2,1-2H3
• InChIKey: SDMJBUMABDIRHT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 43968173) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The InChIKey is SDMJBUMABDIRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S3/c1-16-12-17(2)23-20(13-16)28-25(35-23)30(15-18-4-3-9-27-14-18)24(31)19-7-10-29(11-8-19)36(32,33)22-6-5-21(26)34-22/h3-6,9,12-14,19H,7-8,10-11,15H2,1-2H3.

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 561.15 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 43968173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).