N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide

C34H29ClN6O2S — CID 10211244

About N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide (PubChem CID 10211244) has the molecular formula C34H29ClN6O2S and a molecular weight of 621.17 g/mol. Its IUPAC name is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide
• PubChem CID: 10211244
• Molecular Formula: C34H29ClN6O2S
• Molecular Weight: 621.17 g/mol
• Exact Mass: 620.18
• IUPAC Name: N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide
• SMILES: N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
• InChI: InChI=1S/C34H29ClN6O2S/c35-32-15-14-31(44-32)34(43)39-18-16-38(17-19-39)28-10-12-29(13-11-28)41(33(42)27-4-2-1-3-5-27)23-30-21-37-24-40(30)22-26-8-6-25(20-36)7-9-26/h1-15,21,24H,16-19,22-23H2
• InChIKey: UFQVUSBBKQNAAX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 85.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.17
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?

The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide (CID 10211244) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide.

What is the SMILES notation for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?

The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1.

What is the InChIKey of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?

The InChIKey is UFQVUSBBKQNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN6O2S/c35-32-15-14-31(44-32)34(43)39-18-16-38(17-19-39)28-10-12-29(13-11-28)41(33(42)27-4-2-1-3-5-27)23-30-21-37-24-40(30)22-26-8-6-25(20-36)7-9-26/h1-15,21,24H,16-19,22-23H2.

What are the key properties of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide has a molecular weight of 621.17 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 10211244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).