4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile

C27H25ClN6OS — CID 10301474

IUPAC4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNc2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C27H25ClN6OS/c28-26-10-9-25(36-26)27(35)33-13-11-32(12-14-33)23-7-5-22(6-8-23)31-17-24-16-30-19-34(24)18-21-3-1-20(15-29)2-4-21/h1-10,16,19,31H,11-14,17-18H2
InChIKeyZFDLOBWFRTYYFH-UHFFFAOYSA-N
MW517.06 g/mol
LogP5.09
Rot. Bonds7

About 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10301474) has the molecular formula C27H25ClN6OS and a molecular weight of 517.06 g/mol. Its IUPAC name is 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10301474
Molecular FormulaC27H25ClN6OS
Molecular Weight517.06 g/mol
Exact Mass516.15
IUPAC Name4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNc2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C27H25ClN6OS/c28-26-10-9-25(36-26)27(35)33-13-11-32(12-14-33)23-7-5-22(6-8-23)31-17-24-16-30-19-34(24)18-21-3-1-20(15-29)2-4-21/h1-10,16,19,31H,11-14,17-18H2
InChIKeyZFDLOBWFRTYYFH-UHFFFAOYSA-N
XLogP5.09
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.06
LogP ≤ 55.09
H-Bond Donors ≤ 51
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 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10301474) is 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CNc2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1.
What is the InChIKey of 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is ZFDLOBWFRTYYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6OS/c28-26-10-9-25(36-26)27(35)33-13-11-32(12-14-33)23-7-5-22(6-8-23)31-17-24-16-30-19-34(24)18-21-3-1-20(15-29)2-4-21/h1-10,16,19,31H,11-14,17-18H2.
What are the key properties of 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 517.06 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10301474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).