N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide

C31H35N3O3S — CID 42725781

About N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide

N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide (PubChem CID 42725781) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide
• PubChem CID: 42725781
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide
• SMILES: CCCCc1ccc(C(=O)NCCCSc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)cc1
• InChI: InChI=1S/C31H35N3O3S/c1-4-5-7-22-8-10-25(11-9-22)30(35)32-20-6-21-38-31-33-28(23-12-16-26(36-2)17-13-23)29(34-31)24-14-18-27(37-3)19-15-24/h8-19H,4-7,20-21H2,1-3H3,(H,32,35)(H,33,34)
• InChIKey: GRINICPLHPOFOT-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide?

The IUPAC name of N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide (CID 42725781) is N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide.

What is the SMILES notation for N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide?

The canonical SMILES for N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide is CCCCc1ccc(C(=O)NCCCSc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)cc1.

What is the InChIKey of N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide?

The InChIKey is GRINICPLHPOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-4-5-7-22-8-10-25(11-9-22)30(35)32-20-6-21-38-31-33-28(23-12-16-26(36-2)17-13-23)29(34-31)24-14-18-27(37-3)19-15-24/h8-19H,4-7,20-21H2,1-3H3,(H,32,35)(H,33,34).

What are the key properties of N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide?

N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide has a molecular weight of 529.71 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide is sourced from PubChem (CID 42725781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).