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

C35H37ClN6O2S — CID 91397478

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

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 91397478) has the molecular formula C35H37ClN6O2S and a molecular weight of 641.24 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]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide
• PubChem CID: 91397478
• Molecular Formula: C35H37ClN6O2S
• Molecular Weight: 641.24 g/mol
• Exact Mass: 640.24
• IUPAC Name: N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide
• SMILES: CC1(C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)CCCCC1
• InChI: InChI=1S/C35H37ClN6O2S/c1-35(15-3-2-4-16-35)34(44)42(24-30-22-38-25-41(30)23-27-7-5-26(21-37)6-8-27)29-11-9-28(10-12-29)39-17-19-40(20-18-39)33(43)31-13-14-32(36)45-31/h5-14,22,25H,2-4,15-20,23-24H2,1H3
• InChIKey: AGUHBFWNNIXSSX-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 85.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.24
LogP ≤ 5	6.98
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]-1-methylcyclohexane-1-carboxamide?

The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide (CID 91397478) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide.

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]-1-methylcyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)CCCCC1.

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]-1-methylcyclohexane-1-carboxamide?

The InChIKey is AGUHBFWNNIXSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN6O2S/c1-35(15-3-2-4-16-35)34(44)42(24-30-22-38-25-41(30)23-27-7-5-26(21-37)6-8-27)29-11-9-28(10-12-29)39-17-19-40(20-18-39)33(43)31-13-14-32(36)45-31/h5-14,22,25H,2-4,15-20,23-24H2,1H3.

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]-1-methylcyclohexane-1-carboxamide?

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 641.24 g/mol, XLogP of 6.98, 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]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 91397478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).