N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

C30H25FN4O3S — CID 42828389

About N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 42828389) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 42828389
• Molecular Formula: C30H25FN4O3S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(Cc3ccccc3)C(=O)c3cccs3)n2)cc1
• InChI: InChI=1S/C30H25FN4O3S/c1-38-25-15-9-22(10-16-25)26-19-35(24-13-11-23(31)12-14-24)30(32-26)33-28(36)20-34(18-21-6-3-2-4-7-21)29(37)27-8-5-17-39-27/h2-17,19H,18,20H2,1H3,(H,32,33,36)
• InChIKey: LFPABTHAHWUKID-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 42828389) is N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(Cc3ccccc3)C(=O)c3cccs3)n2)cc1.

What is the InChIKey of N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is LFPABTHAHWUKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c1-38-25-15-9-22(10-16-25)26-19-35(24-13-11-23(31)12-14-24)30(32-26)33-28(36)20-34(18-21-6-3-2-4-7-21)29(37)27-8-5-17-39-27/h2-17,19H,18,20H2,1H3,(H,32,33,36).

What are the key properties of N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42828389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).