N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide

C31H28N6O3S — CID 25190559

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(N)c3)s1)n2CCC(N)=O
InChIInChI=1S/C31H28N6O3S/c1-36(30(40)21-7-3-2-4-8-21)23-11-14-26-25(19-23)34-31(37(26)17-16-28(33)38)35-29(39)27-15-13-24(41-27)12-10-20-6-5-9-22(32)18-20/h2-15,18-19H,16-17,32H2,1H3,(H2,33,38)(H,34,35,39)/b12-10+
InChIKeyXPIBLFKCFTWPNY-ZRDIBKRKSA-N
MW564.67 g/mol
LogP5.25
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190559) has the molecular formula C31H28N6O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide
PubChem CID25190559
Molecular FormulaC31H28N6O3S
Molecular Weight564.67 g/mol
Exact Mass564.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(N)c3)s1)n2CCC(N)=O
InChIInChI=1S/C31H28N6O3S/c1-36(30(40)21-7-3-2-4-8-21)23-11-14-26-25(19-23)34-31(37(26)17-16-28(33)38)35-29(39)27-15-13-24(41-27)12-10-20-6-5-9-22(32)18-20/h2-15,18-19H,16-17,32H2,1H3,(H2,33,38)(H,34,35,39)/b12-10+
InChIKeyXPIBLFKCFTWPNY-ZRDIBKRKSA-N
XLogP5.25
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 90044055
6-amino-2-((thiophen-2-ylmethyl)amino)-1,7-dihydro-8H-imidazo(4,5-g)quinazolin-8-one
CID 135800218
N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
N-[4-[6-(thiophene-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]thiophene-2-carboxamide
CID 1160447
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11237786
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-phenylthiophene-2-carboxamide
CID 11341428
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
CID 25110758
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-chlorobenzamide
CID 25110759
N-[2-benzamido-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-N-methylbenzamide
CID 25190503
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-bromobenzamide
CID 25190505
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-phenylbenzamide
CID 25190507

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide (CID 25190559) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(N)c3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide?
The InChIKey is XPIBLFKCFTWPNY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C31H28N6O3S/c1-36(30(40)21-7-3-2-4-8-21)23-11-14-26-25(19-23)34-31(37(26)17-16-28(33)38)35-29(39)27-15-13-24(41-27)12-10-20-6-5-9-22(32)18-20/h2-15,18-19H,16-17,32H2,1H3,(H2,33,38)(H,34,35,39)/b12-10+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-aminophenyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).