N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide

C32H39N5O3S — CID 157101474

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide
SMILESC=CC(=O)NC1CCC(n2c(NC(=O)c3ccc(-c4ccco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)CC1
InChIInChI=1S/C32H39N5O3S/c1-6-29(38)34-22-10-12-23(13-11-22)37-25-14-9-21(19-33-20(2)32(3,4)5)18-24(25)35-31(37)36-30(39)28-16-15-27(41-28)26-8-7-17-40-26/h6-9,14-18,20,22-23,33H,1,10-13,19H2,2-5H3,(H,34,38)(H,35,36,39)/t20-,22?,23?/m0/s1
InChIKeyAFUSLZROFRZITN-RBKXMNCYSA-N
MW573.76 g/mol
LogP6.92
Rot. Bonds9

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide (PubChem CID 157101474) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide
PubChem CID157101474
Molecular FormulaC32H39N5O3S
Molecular Weight573.76 g/mol
Exact Mass573.28
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide
SMILESC=CC(=O)NC1CCC(n2c(NC(=O)c3ccc(-c4ccco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)CC1
InChIInChI=1S/C32H39N5O3S/c1-6-29(38)34-22-10-12-23(13-11-22)37-25-14-9-21(19-33-20(2)32(3,4)5)18-24(25)35-31(37)36-30(39)28-16-15-27(41-28)26-8-7-17-40-26/h6-9,14-18,20,22-23,33H,1,10-13,19H2,2-5H3,(H,34,38)(H,35,36,39)/t20-,22?,23?/m0/s1
InChIKeyAFUSLZROFRZITN-RBKXMNCYSA-N
XLogP6.92
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-phenoxythiophene-2-carboxamide
CID 25190525
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(benzyloxy)thiophene-2-carboxamide
CID 25190526
2-Aminobenzimidazole with trans-stilbene, 8h
CID 25190552
2-Aminobenzimidazole with trans-stilbene, 8i
CID 25190553
2-Aminobenzimidazole with trans-stilbene, 8j
CID 25190554
N-(5-((cyclohexylamino)methyl)-1-(2-hydroxy-2-methylpropyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573269
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(4-hydroxyphenyl)-1-(2-methylthiazol-4-yl)ethyl]benzimidazole-5-carboxamide
CID 490816
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(4-hydroxyphenyl)-1-[2-(methylamino)thiazol-4-yl]ethyl]benzimidazole-5-carboxamide
CID 490861
1-cyclohexyl-N-[(1S)-1-[2-(dimethylamino)thiazol-4-yl]-2-(4-hydroxyphenyl)ethyl]-2-(3-furyl)benzimidazole-5-carboxamide
CID 490862
N-[(1S)-1-(2-acetamidothiazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 490863
5-(2-methoxy-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277860
1-benzyl-5-ethyl-N-[2-(furan-2-yl)ethyl]benzimidazol-2-amine
CID 168281815

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide (CID 157101474) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide is C=CC(=O)NC1CCC(n2c(NC(=O)c3ccc(-c4ccco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)CC1.
What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?
The InChIKey is AFUSLZROFRZITN-RBKXMNCYSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-6-29(38)34-22-10-12-23(13-11-22)37-25-14-9-21(19-33-20(2)32(3,4)5)18-24(25)35-31(37)36-30(39)28-16-15-27(41-28)26-8-7-17-40-26/h6-9,14-18,20,22-23,33H,1,10-13,19H2,2-5H3,(H,34,38)(H,35,36,39)/t20-,22?,23?/m0/s1.
What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide has a molecular weight of 573.76 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 157101474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).