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

C26H27ClN4O3S3 — CID 43987674

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 43987674) has the molecular formula C26H27ClN4O3S3 and a molecular weight of 575.18 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 43987674
• Molecular Formula: C26H27ClN4O3S3
• Molecular Weight: 575.18 g/mol
• Exact Mass: 574.09
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12
• InChI: InChI=1S/C26H27ClN4O3S3/c1-17(2)20-7-5-8-21-24(20)29-26(35-21)31(16-19-6-3-4-13-28-19)25(32)18-11-14-30(15-12-18)37(33,34)23-10-9-22(27)36-23/h3-10,13,17-18H,11-12,14-16H2,1-2H3
• InChIKey: NDDBIKALBOHYID-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	6.16
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-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 43987674) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-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-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12.

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

The InChIKey is NDDBIKALBOHYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S3/c1-17(2)20-7-5-8-21-24(20)29-26(35-21)31(16-19-6-3-4-13-28-19)25(32)18-11-14-30(15-12-18)37(33,34)23-10-9-22(27)36-23/h3-10,13,17-18H,11-12,14-16H2,1-2H3.

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 575.18 g/mol, XLogP of 6.16, 7 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-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 43987674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).