N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

C31H28N4O4S — CID 42827140

IUPACN-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(Cc2ccccc2)C(=O)c2cccs2)cc1OC
InChIInChI=1S/C31H28N4O4S/c1-38-26-16-15-24(18-27(26)39-2)35-20-25(23-12-7-4-8-13-23)32-31(35)33-29(36)21-34(19-22-10-5-3-6-11-22)30(37)28-14-9-17-40-28/h3-18,20H,19,21H2,1-2H3,(H,32,33,36)
InChIKeyZVBXYSCHESLKCM-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.90
Rot. Bonds10

About N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 42827140) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID42827140
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC NameN-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(Cc2ccccc2)C(=O)c2cccs2)cc1OC
InChIInChI=1S/C31H28N4O4S/c1-38-26-16-15-24(18-27(26)39-2)35-20-25(23-12-7-4-8-13-23)32-31(35)33-29(36)21-34(19-22-10-5-3-6-11-22)30(37)28-14-9-17-40-28/h3-18,20H,19,21H2,1-2H3,(H,32,33,36)
InChIKeyZVBXYSCHESLKCM-UHFFFAOYSA-N
XLogP5.90
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[2-[[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42826368
N-benzyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42828389
N-benzyl-N-[2-[[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 46146430
2-[acetyl(benzyl)amino]-N-[1-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide
CID 42830534
N-benzyl-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
CID 46145672
N-[2-[[1-(3,4-dimethylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42827197
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 42827163
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46145049
4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 42827162
N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide
CID 42827290
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbenzamide
CID 42827171
N-(2-methoxyethyl)-N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42827111

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 42827140) is N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(Cc2ccccc2)C(=O)c2cccs2)cc1OC.
What is the InChIKey of N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ZVBXYSCHESLKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-38-26-16-15-24(18-27(26)39-2)35-20-25(23-12-7-4-8-13-23)32-31(35)33-29(36)21-34(19-22-10-5-3-6-11-22)30(37)28-14-9-17-40-28/h3-18,20H,19,21H2,1-2H3,(H,32,33,36).
What are the key properties of N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 552.66 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42827140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).