N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

C24H23N3O6S3 — CID 16828540

About N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16828540) has the molecular formula C24H23N3O6S3 and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
• PubChem CID: 16828540
• Molecular Formula: C24H23N3O6S3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.07
• IUPAC Name: N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)CC2)cc1
• InChI: InChI=1S/C24H23N3O6S3/c1-35(29,30)18-6-8-19(9-7-18)36(31,32)27-12-10-16(11-13-27)23(28)26-24-25-20(15-34-24)22-14-17-4-2-3-5-21(17)33-22/h2-9,14-16H,10-13H2,1H3,(H,25,26,28)
• InChIKey: GUICHWZHZAHYFK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 126.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?

The IUPAC name of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 16828540) is N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)CC2)cc1.

What is the InChIKey of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?

The InChIKey is GUICHWZHZAHYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S3/c1-35(29,30)18-6-8-19(9-7-18)36(31,32)27-12-10-16(11-13-27)23(28)26-24-25-20(15-34-24)22-14-17-4-2-3-5-21(17)33-22/h2-9,14-16H,10-13H2,1H3,(H,25,26,28).

What are the key properties of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16828540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).