methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate

C26H32N4O4S — CID 10117610

IUPACmethyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C26H32N4O4S/c1-29(19-9-4-3-5-10-19)25(33)18-13-14-21-20(17-18)27-26(28-24(32)22-11-8-16-35-22)30(21)15-7-6-12-23(31)34-2/h8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32)
InChIKeyNKSFLFZBGCNDAB-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.10
Rot. Bonds9

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

methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate (PubChem CID 10117610) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate
PubChem CID10117610
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Namemethyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C26H32N4O4S/c1-29(19-9-4-3-5-10-19)25(33)18-13-14-21-20(17-18)27-26(28-24(32)22-11-8-16-35-22)30(21)15-7-6-12-23(31)34-2/h8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32)
InChIKeyNKSFLFZBGCNDAB-UHFFFAOYSA-N
XLogP5.10
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Prn-694
CID 90044055
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-acetylthiophene-2-carboxamide
CID 25190522
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
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]thiophene-3-carboxamide
CID 25190511
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-formylthiophene-2-carboxamide
CID 25190521
2-Aminobenzimidazole with trans-stilbene, 8b
CID 25190545
2-Aminobenzimidazole with trans-stilbene, 8e
CID 25190547
2-Aminobenzimidazole with trans-stilbene, 8f
CID 25190548
2-Aminobenzimidazole with trans-stilbene, 8p
CID 25190559
2-Aminobenzimidazole with trans-stilbene, 8q
CID 25190560

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
The IUPAC name of methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate (CID 10117610) is methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate is COC(=O)CCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.
What is the InChIKey of methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
The InChIKey is NKSFLFZBGCNDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-29(19-9-4-3-5-10-19)25(33)18-13-14-21-20(17-18)27-26(28-24(32)22-11-8-16-35-22)30(21)15-7-6-12-23(31)34-2/h8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32).
What are the key properties of methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate has a molecular weight of 496.63 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate is sourced from PubChem (CID 10117610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).