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

C30H32FN3O2S2 — CID 138496916

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

5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 138496916) has the molecular formula C30H32FN3O2S2 and a molecular weight of 549.74 g/mol. Its IUPAC name is 5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 138496916
• Molecular Formula: C30H32FN3O2S2
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@@H]3CCCN(SCc4ccccc4)C3)cc12
• InChI: InChI=1S/C30H32FN3O2S2/c1-32-30(35)28-25-16-24(22-10-7-15-34(18-22)38-19-20-8-5-4-6-9-20)26(33(2)37-3)17-27(25)36-29(28)21-11-13-23(31)14-12-21/h4-6,8-9,11-14,16-17,22H,7,10,15,18-19H2,1-3H3,(H,32,35)/t22-/m1/s1
• InChIKey: IWXZNZFXZAUMSS-JOCHJYFZSA-N
• XLogP: 7.34
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 138496916) is 5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@@H]3CCCN(SCc4ccccc4)C3)cc12.

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

The InChIKey is IWXZNZFXZAUMSS-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32FN3O2S2/c1-32-30(35)28-25-16-24(22-10-7-15-34(18-22)38-19-20-8-5-4-6-9-20)26(33(2)37-3)17-27(25)36-29(28)21-11-13-23(31)14-12-21/h4-6,8-9,11-14,16-17,22H,7,10,15,18-19H2,1-3H3,(H,32,35)/t22-/m1/s1.

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

5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138496916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).