methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate

C27H34N4O4S — CID 10118382

IUPACmethyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C27H34N4O4S/c1-30(20-10-5-3-6-11-20)26(34)19-14-15-22-21(18-19)28-27(29-25(33)23-12-9-17-36-23)31(22)16-8-4-7-13-24(32)35-2/h9,12,14-15,17-18,20H,3-8,10-11,13,16H2,1-2H3,(H,28,29,33)
InChIKeyGQOHWYKBNOYIQV-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.49
Rot. Bonds10

About methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate

methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate (PubChem CID 10118382) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate
PubChem CID10118382
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Namemethyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C27H34N4O4S/c1-30(20-10-5-3-6-11-20)26(34)19-14-15-22-21(18-19)28-27(29-25(33)23-12-9-17-36-23)31(22)16-8-4-7-13-24(32)35-2/h9,12,14-15,17-18,20H,3-8,10-11,13,16H2,1-2H3,(H,28,29,33)
InChIKeyGQOHWYKBNOYIQV-UHFFFAOYSA-N
XLogP5.49
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.49
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

Nocodazole
CID 4122
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
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
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, 8c
CID 25190546
2-Aminobenzimidazole with trans-stilbene, 8e
CID 25190547

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate?
The IUPAC name of methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate (CID 10118382) is methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate?
The canonical SMILES for methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate is COC(=O)CCCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.
What is the InChIKey of methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate?
The InChIKey is GQOHWYKBNOYIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-30(20-10-5-3-6-11-20)26(34)19-14-15-22-21(18-19)28-27(29-25(33)23-12-9-17-36-23)31(22)16-8-4-7-13-24(32)35-2/h9,12,14-15,17-18,20H,3-8,10-11,13,16H2,1-2H3,(H,28,29,33).
What are the key properties of methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate?
methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate has a molecular weight of 510.66 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate is sourced from PubChem (CID 10118382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).