2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide

C29H31FN4O4S2 — CID 123276843

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide (PubChem CID 123276843) has the molecular formula C29H31FN4O4S2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 123276843
• Molecular Formula: C29H31FN4O4S2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(C3CCCN(S(=O)(=O)Cc4ccncc4)C3)cc12
• InChI: InChI=1S/C29H31FN4O4S2/c1-31-29(35)27-24-15-23(21-5-4-14-34(17-21)40(36,37)18-19-10-12-32-13-11-19)25(33(2)39-3)16-26(24)38-28(27)20-6-8-22(30)9-7-20/h6-13,15-16,21H,4-5,14,17-18H2,1-3H3,(H,31,35)
• InChIKey: MQRZFLPKVPFWDC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide (CID 123276843) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(C3CCCN(S(=O)(=O)Cc4ccncc4)C3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

The InChIKey is MQRZFLPKVPFWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S2/c1-31-29(35)27-24-15-23(21-5-4-14-34(17-21)40(36,37)18-19-10-12-32-13-11-19)25(33(2)39-3)16-26(24)38-28(27)20-6-8-22(30)9-7-20/h6-13,15-16,21H,4-5,14,17-18H2,1-3H3,(H,31,35).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[1-(pyridin-4-ylmethylsulfonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123276843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).