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

IUPACN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)CCCCC1
InChIInChI=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
InChIKeyAGUHBFWNNIXSSX-UHFFFAOYSA-N
MW641.24 g/mol
LogP6.98
Rot. Bonds8

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 NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide
PubChem CID91397478
Molecular FormulaC35H37ClN6O2S
Molecular Weight641.24 g/mol
Exact Mass640.24
IUPAC NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)CCCCC1
InChIInChI=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
InChIKeyAGUHBFWNNIXSSX-UHFFFAOYSA-N
XLogP6.98
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.24
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).