1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C26H25ClN4O3S2 — CID 16862561

About 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 16862561) has the molecular formula C26H25ClN4O3S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 16862561
• Molecular Formula: C26H25ClN4O3S2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.11
• IUPAC Name: 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• SMILES: Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)C3CCCN(S(=O)(=O)c4ccccc4)C3)nc12
• InChI: InChI=1S/C26H25ClN4O3S2/c1-18-22(27)12-13-23-24(18)29-26(35-23)31(17-20-9-5-6-14-28-20)25(32)19-8-7-15-30(16-19)36(33,34)21-10-3-2-4-11-21/h2-6,9-14,19H,7-8,15-17H2,1H3
• InChIKey: BZMZUIRAIWGCPS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 16862561) is 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)C3CCCN(S(=O)(=O)c4ccccc4)C3)nc12.

What is the InChIKey of 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The InChIKey is BZMZUIRAIWGCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S2/c1-18-22(27)12-13-23-24(18)29-26(35-23)31(17-20-9-5-6-14-28-20)25(32)19-8-7-15-30(16-19)36(33,34)21-10-3-2-4-11-21/h2-6,9-14,19H,7-8,15-17H2,1H3.

What are the key properties of 1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

1-(benzenesulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 541.10 g/mol, XLogP of 5.29, 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-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 16862561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).