N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide

C30H31Cl2N3O3S — CID 3925766

About N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide

N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide (PubChem CID 3925766) has the molecular formula C30H31Cl2N3O3S and a molecular weight of 584.57 g/mol. Its IUPAC name is N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
• PubChem CID: 3925766
• Molecular Formula: C30H31Cl2N3O3S
• Molecular Weight: 584.57 g/mol
• Exact Mass: 583.15
• IUPAC Name: N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
• SMILES: CCCn1c(SCCCNC(=O)c2ccc(Cl)c(Cl)c2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C30H31Cl2N3O3S/c1-4-17-35-28(21-8-13-24(38-3)14-9-21)27(20-6-11-23(37-2)12-7-20)34-30(35)39-18-5-16-33-29(36)22-10-15-25(31)26(32)19-22/h6-15,19H,4-5,16-18H2,1-3H3,(H,33,36)
• InChIKey: DEMIRWIAEBPSTG-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide?

The IUPAC name of N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide (CID 3925766) is N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide.

What is the SMILES notation for N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide?

The canonical SMILES for N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide is CCCn1c(SCCCNC(=O)c2ccc(Cl)c(Cl)c2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.

What is the InChIKey of N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide?

The InChIKey is DEMIRWIAEBPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3S/c1-4-17-35-28(21-8-13-24(38-3)14-9-21)27(20-6-11-23(37-2)12-7-20)34-30(35)39-18-5-16-33-29(36)22-10-15-25(31)26(32)19-22/h6-15,19H,4-5,16-18H2,1-3H3,(H,33,36).

What are the key properties of N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide?

N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide has a molecular weight of 584.57 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 3925766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).