3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide

C26H28N4O3S — CID 55880729

About 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 55880729) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 55880729
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(Nc1cccc(OCCn2cncn2)c1)c1oc2ccccc2c1CSC1CCCCC1
• InChI: InChI=1S/C26H28N4O3S/c31-26(29-19-7-6-8-20(15-19)32-14-13-30-18-27-17-28-30)25-23(16-34-21-9-2-1-3-10-21)22-11-4-5-12-24(22)33-25/h4-8,11-12,15,17-18,21H,1-3,9-10,13-14,16H2,(H,29,31)
• InChIKey: PVYWUILJYOTSKQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide (CID 55880729) is 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1cccc(OCCn2cncn2)c1)c1oc2ccccc2c1CSC1CCCCC1.

What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide?

The InChIKey is PVYWUILJYOTSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c31-26(29-19-7-6-8-20(15-19)32-14-13-30-18-27-17-28-30)25-23(16-34-21-9-2-1-3-10-21)22-11-4-5-12-24(22)33-25/h4-8,11-12,15,17-18,21H,1-3,9-10,13-14,16H2,(H,29,31).

What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide?

3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55880729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).