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

C35H31ClN6O3S — CID 10305005

IUPACN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C35H31ClN6O3S/c1-45-31-12-6-27(7-13-31)34(43)42(23-30-21-38-24-41(30)22-26-4-2-25(20-37)3-5-26)29-10-8-28(9-11-29)39-16-18-40(19-17-39)35(44)32-14-15-33(36)46-32/h2-15,21,24H,16-19,22-23H2,1H3
InChIKeySPFKDKSDSZHXEK-UHFFFAOYSA-N
MW651.19 g/mol
LogP6.34
Rot. Bonds9

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

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide (PubChem CID 10305005) has the molecular formula C35H31ClN6O3S and a molecular weight of 651.19 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]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide
PubChem CID10305005
Molecular FormulaC35H31ClN6O3S
Molecular Weight651.19 g/mol
Exact Mass650.19
IUPAC NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C35H31ClN6O3S/c1-45-31-12-6-27(7-13-31)34(43)42(23-30-21-38-24-41(30)22-26-4-2-25(20-37)3-5-26)29-10-8-28(9-11-29)39-16-18-40(19-17-39)35(44)32-14-15-33(36)46-32/h2-15,21,24H,16-19,22-23H2,1H3
InChIKeySPFKDKSDSZHXEK-UHFFFAOYSA-N
XLogP6.34
TPSA94.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.19
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-4-methoxybenzamide?
The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide (CID 10305005) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide.
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]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)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]-4-methoxybenzamide?
The InChIKey is SPFKDKSDSZHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN6O3S/c1-45-31-12-6-27(7-13-31)34(43)42(23-30-21-38-24-41(30)22-26-4-2-25(20-37)3-5-26)29-10-8-28(9-11-29)39-16-18-40(19-17-39)35(44)32-14-15-33(36)46-32/h2-15,21,24H,16-19,22-23H2,1H3.
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]-4-methoxybenzamide?
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-methoxybenzamide has a molecular weight of 651.19 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]-4-methoxybenzamide is sourced from PubChem (CID 10305005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).