1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C27H28N4O3S2 — CID 16862626

About 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 16862626) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 16862626
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• SMILES: CCc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCCN(S(=O)(=O)c4ccccc4)C3)sc2c1
• InChI: InChI=1S/C27H28N4O3S2/c1-2-20-12-13-24-25(16-20)35-27(29-24)31(18-21-8-6-14-28-17-21)26(32)22-9-7-15-30(19-22)36(33,34)23-10-4-3-5-11-23/h3-6,8,10-14,16-17,22H,2,7,9,15,18-19H2,1H3
• InChIKey: VMLYDLHAIAEOGF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 16862626) is 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is CCc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCCN(S(=O)(=O)c4ccccc4)C3)sc2c1.

What is the InChIKey of 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The InChIKey is VMLYDLHAIAEOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-2-20-12-13-24-25(16-20)35-27(29-24)31(18-21-8-6-14-28-17-21)26(32)22-9-7-15-30(19-22)36(33,34)23-10-4-3-5-11-23/h3-6,8,10-14,16-17,22H,2,7,9,15,18-19H2,1H3.

What are the key properties of 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 16862626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).