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

C24H23ClN4O4S3 — CID 43987846

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 43987846) has the molecular formula C24H23ClN4O4S3 and a molecular weight of 563.13 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 43987846
• Molecular Formula: C24H23ClN4O4S3
• Molecular Weight: 563.13 g/mol
• Exact Mass: 562.06
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• SMILES: COc1ccc2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc2c1
• InChI: InChI=1S/C24H23ClN4O4S3/c1-33-18-5-6-20-19(14-18)27-24(34-20)29(15-17-4-2-3-11-26-17)23(30)16-9-12-28(13-10-16)36(31,32)22-8-7-21(25)35-22/h2-8,11,14,16H,9-10,12-13,15H2,1H3
• InChIKey: QVQNAGDOCXQYIJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.13
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 43987846) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is COc1ccc2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc2c1.

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

The InChIKey is QVQNAGDOCXQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S3/c1-33-18-5-6-20-19(14-18)27-24(34-20)29(15-17-4-2-3-11-26-17)23(30)16-9-12-28(13-10-16)36(31,32)22-8-7-21(25)35-22/h2-8,11,14,16H,9-10,12-13,15H2,1H3.

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 563.13 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 43987846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).