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

C29H31FN4O2S2 — CID 144763898

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide (PubChem CID 144763898) has the molecular formula C29H31FN4O2S2 and a molecular weight of 550.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 144763898
• Molecular Formula: C29H31FN4O2S2
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@@H]3CCCN(SCc4ccccn4)C3)cc12
• InChI: InChI=1S/C29H31FN4O2S2/c1-31-29(35)27-24-15-23(20-7-6-14-34(17-20)38-18-22-8-4-5-13-32-22)25(33(2)37-3)16-26(24)36-28(27)19-9-11-21(30)12-10-19/h4-5,8-13,15-16,20H,6-7,14,17-18H2,1-3H3,(H,31,35)/t20-/m1/s1
• InChIKey: WHXRWNROUZDVOE-HXUWFJFHSA-N
• XLogP: 6.74
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	6.74
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-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide (CID 144763898) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@@H]3CCCN(SCc4ccccn4)C3)cc12.

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

The InChIKey is WHXRWNROUZDVOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31FN4O2S2/c1-31-29(35)27-24-15-23(20-7-6-14-34(17-20)38-18-22-8-4-5-13-32-22)25(33(2)37-3)16-26(24)36-28(27)19-9-11-21(30)12-10-19/h4-5,8-13,15-16,20H,6-7,14,17-18H2,1-3H3,(H,31,35)/t20-/m1/s1.

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 6.74, 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-[(3S)-1-(pyridin-2-ylmethylsulfanyl)piperidin-3-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144763898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).