5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C28H27ClFN5O6S3 — CID 121348732

About 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 121348732) has the molecular formula C28H27ClFN5O6S3 and a molecular weight of 680.21 g/mol. Its IUPAC name is 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 121348732
• Molecular Formula: C28H27ClFN5O6S3
• Molecular Weight: 680.21 g/mol
• Exact Mass: 679.08
• IUPAC Name: 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(S(=O)(=O)c4c(Cl)nc5sccn45)C3)cc12
• InChI: InChI=1S/C28H27ClFN5O6S3/c1-31-26(36)23-20-13-19(17-5-4-10-34(15-17)44(39,40)27-25(29)32-28-35(27)11-12-42-28)21(33(2)43(3,37)38)14-22(20)41-24(23)16-6-8-18(30)9-7-16/h6-9,11-14,17H,4-5,10,15H2,1-3H3,(H,31,36)/t17-/m1/s1
• InChIKey: CAVFALUYVJHTAA-QGZVFWFLSA-N
• XLogP: 4.93
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.21
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 121348732) is 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(S(=O)(=O)c4c(Cl)nc5sccn45)C3)cc12.

What is the InChIKey of 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is CAVFALUYVJHTAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27ClFN5O6S3/c1-31-26(36)23-20-13-19(17-5-4-10-34(15-17)44(39,40)27-25(29)32-28-35(27)11-12-42-28)21(33(2)43(3,37)38)14-22(20)41-24(23)16-6-8-18(30)9-7-16/h6-9,11-14,17H,4-5,10,15H2,1-3H3,(H,31,36)/t17-/m1/s1.

What are the key properties of 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 680.21 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121348732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).