N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide

C26H34N4O3S — CID 143022021

About N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide

N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide (PubChem CID 143022021) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
• PubChem CID: 143022021
• Molecular Formula: C26H34N4O3S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.24
• IUPAC Name: N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
• SMILES: CCN(Sc1ccc(NC=O)cc1)c1ccc2c(c1)nc(C(C)(C)OC)n2CC1CCOCC1
• InChI: InChI=1S/C26H34N4O3S/c1-5-30(34-22-9-6-20(7-10-22)27-18-31)21-8-11-24-23(16-21)28-25(26(2,3)32-4)29(24)17-19-12-14-33-15-13-19/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H,27,31)
• InChIKey: UYJPLHMYPORBGR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?

The IUPAC name of N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide (CID 143022021) is N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide.

What is the SMILES notation for N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?

The canonical SMILES for N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide is CCN(Sc1ccc(NC=O)cc1)c1ccc2c(c1)nc(C(C)(C)OC)n2CC1CCOCC1.

What is the InChIKey of N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?

The InChIKey is UYJPLHMYPORBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-5-30(34-22-9-6-20(7-10-22)27-18-31)21-8-11-24-23(16-21)28-25(26(2,3)32-4)29(24)17-19-12-14-33-15-13-19/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H,27,31).

What are the key properties of N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?

N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide has a molecular weight of 482.65 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide is sourced from PubChem (CID 143022021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).