5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide

C32H27N5O2S — CID 10030333

IUPAC5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(NC(C(=O)c3ccccc3)c3cncn3Cc3ccc(C#N)cc3)cc2)s1
InChIInChI=1S/C32H27N5O2S/c1-36(2)32(39)29-17-16-28(40-29)24-12-14-26(15-13-24)35-30(31(38)25-6-4-3-5-7-25)27-19-34-21-37(27)20-23-10-8-22(18-33)9-11-23/h3-17,19,21,30,35H,20H2,1-2H3
InChIKeyMXOHYZNXLDABRH-UHFFFAOYSA-N
MW545.67 g/mol
LogP6.27
Rot. Bonds9

About 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide

5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide (PubChem CID 10030333) has the molecular formula C32H27N5O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide
PubChem CID10030333
Molecular FormulaC32H27N5O2S
Molecular Weight545.67 g/mol
Exact Mass545.19
IUPAC Name5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(NC(C(=O)c3ccccc3)c3cncn3Cc3ccc(C#N)cc3)cc2)s1
InChIInChI=1S/C32H27N5O2S/c1-36(2)32(39)29-17-16-28(40-29)24-12-14-26(15-13-24)35-30(31(38)25-6-4-3-5-7-25)27-19-34-21-37(27)20-23-10-8-22(18-33)9-11-23/h3-17,19,21,30,35H,20H2,1-2H3
InChIKeyMXOHYZNXLDABRH-UHFFFAOYSA-N
XLogP6.27
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide (CID 10030333) is 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide is CN(C)C(=O)c1ccc(-c2ccc(NC(C(=O)c3ccccc3)c3cncn3Cc3ccc(C#N)cc3)cc2)s1.
What is the InChIKey of 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is MXOHYZNXLDABRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2S/c1-36(2)32(39)29-17-16-28(40-29)24-12-14-26(15-13-24)35-30(31(38)25-6-4-3-5-7-25)27-19-34-21-37(27)20-23-10-8-22(18-33)9-11-23/h3-17,19,21,30,35H,20H2,1-2H3.
What are the key properties of 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide?
5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 10030333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).