3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid

C23H26N4O4S — CID 10161329

IUPAC3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)O)C1CCCCC1
InChIInChI=1S/C23H26N4O4S/c1-26(16-6-3-2-4-7-16)22(31)15-9-10-18-17(14-15)24-23(27(18)12-11-20(28)29)25-21(30)19-8-5-13-32-19/h5,8-10,13-14,16H,2-4,6-7,11-12H2,1H3,(H,28,29)(H,24,25,30)
InChIKeyYBWQTTKXLMOKGQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.23
Rot. Bonds7

About 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid

3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid (PubChem CID 10161329) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid
PubChem CID10161329
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)O)C1CCCCC1
InChIInChI=1S/C23H26N4O4S/c1-26(16-6-3-2-4-7-16)22(31)15-9-10-18-17(14-15)24-23(27(18)12-11-20(28)29)25-21(30)19-8-5-13-32-19/h5,8-10,13-14,16H,2-4,6-7,11-12H2,1H3,(H,28,29)(H,24,25,30)
InChIKeyYBWQTTKXLMOKGQ-UHFFFAOYSA-N
XLogP4.23
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Prn-694
CID 90044055
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-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 25190510
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-cyanothiophene-2-carboxamide
CID 25190520
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-acetylthiophene-2-carboxamide
CID 25190522
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrrolidin-1-yl)thiophene-2-carboxamide
CID 25190536
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(piperidin-1-yl)thiophene-2-carboxamide
CID 25190537
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(piperazin-1-yl)thiophene-2-carboxamide
CID 25190538
Cmf-019
CID 73442763
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277578
5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277617
5-(difluoromethyl)-N-[5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277748

Frequently Asked Questions

What is the IUPAC name of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid (CID 10161329) is 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid is CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
The InChIKey is YBWQTTKXLMOKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-26(16-6-3-2-4-7-16)22(31)15-9-10-18-17(14-15)24-23(27(18)12-11-20(28)29)25-21(30)19-8-5-13-32-19/h5,8-10,13-14,16H,2-4,6-7,11-12H2,1H3,(H,28,29)(H,24,25,30).
What are the key properties of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid has a molecular weight of 454.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 10161329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).