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

C28H29N3O3S2 — CID 16862579

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

1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 16862579) has the molecular formula C28H29N3O3S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 16862579
• Molecular Formula: C28H29N3O3S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• SMILES: CCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccccc4)C3)sc2c1
• InChI: InChI=1S/C28H29N3O3S2/c1-2-21-15-16-25-26(18-21)35-28(29-25)31(19-22-10-5-3-6-11-22)27(32)23-12-9-17-30(20-23)36(33,34)24-13-7-4-8-14-24/h3-8,10-11,13-16,18,23H,2,9,12,17,19-20H2,1H3
• InChIKey: VSSUZOBAZQYMRD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 16862579) is 1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

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

The canonical SMILES for 1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is CCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccccc4)C3)sc2c1.

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

The InChIKey is VSSUZOBAZQYMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S2/c1-2-21-15-16-25-26(18-21)35-28(29-25)31(19-22-10-5-3-6-11-22)27(32)23-12-9-17-30(20-23)36(33,34)24-13-7-4-8-14-24/h3-8,10-11,13-16,18,23H,2,9,12,17,19-20H2,1H3.

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

1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 16862579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).