ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate

C25H30N4O4S — CID 58742653

IUPACethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(NC(=O)c2cccs2)nc2ccc(N(C)C(=O)C3CCCCC3)cc21
InChIInChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-16-18(28(2)24(32)17-8-5-4-6-9-17)11-12-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-17H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeySKWYKQZQIGOYML-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.85
Rot. Bonds8

About ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate

ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (PubChem CID 58742653) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
PubChem CID58742653
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Nameethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(NC(=O)c2cccs2)nc2ccc(N(C)C(=O)C3CCCCC3)cc21
InChIInChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-16-18(28(2)24(32)17-8-5-4-6-9-17)11-12-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-17H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeySKWYKQZQIGOYML-UHFFFAOYSA-N
XLogP4.85
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]thiophene-2-carboxamide
CID 25190510
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-bromothiophene-2-carboxamide
CID 25190519
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-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 25190532
5-(2-amino-1,3-thiazol-4-yl)-N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]thiophene-2-carboxamide
CID 25190533
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrazin-2-yl)thiophene-2-carboxamide
CID 25190535
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (CID 58742653) is ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2ccc(N(C)C(=O)C3CCCCC3)cc21.
What is the InChIKey of ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The InChIKey is SKWYKQZQIGOYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-16-18(28(2)24(32)17-8-5-4-6-9-17)11-12-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-17H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31).
What are the key properties of ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate has a molecular weight of 482.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 58742653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).