1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide

C27H25N3O4S2 — CID 16861540

About 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 16861540) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 16861540
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)C1CCCN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C27H25N3O4S2/c31-26(21-8-7-17-30(18-21)36(32,33)24-11-5-2-6-12-24)29-27-28-25(19-35-27)20-13-15-23(16-14-20)34-22-9-3-1-4-10-22/h1-6,9-16,19,21H,7-8,17-18H2,(H,28,29,31)
• InChIKey: UKRKXERYECZSQF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide (CID 16861540) is 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide is O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)C1CCCN(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is UKRKXERYECZSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c31-26(21-8-7-17-30(18-21)36(32,33)24-11-5-2-6-12-24)29-27-28-25(19-35-27)20-13-15-23(16-14-20)34-22-9-3-1-4-10-22/h1-6,9-16,19,21H,7-8,17-18H2,(H,28,29,31).

What are the key properties of 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?

1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 16861540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).