N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C24H27F2N5O2S — CID 126737589

IUPACN-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESNC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(NC(=O)C4CCCCC4)ccc32)C1
InChIInChI=1S/C24H27F2N5O2S/c25-21(26)19-8-9-20(34-19)23(33)30-24-29-17-12-15(28-22(32)13-4-2-1-3-5-13)6-7-18(17)31(24)16-10-14(27)11-16/h6-9,12-14,16,21H,1-5,10-11,27H2,(H,28,32)(H,29,30,33)
InChIKeyFEXMIVRRWVVQOI-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.47
Rot. Bonds6

About N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 126737589) has the molecular formula C24H27F2N5O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID126737589
Molecular FormulaC24H27F2N5O2S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC NameN-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESNC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(NC(=O)C4CCCCC4)ccc32)C1
InChIInChI=1S/C24H27F2N5O2S/c25-21(26)19-8-9-20(34-19)23(33)30-24-29-17-12-15(28-22(32)13-4-2-1-3-5-13)6-7-18(17)31(24)16-10-14(27)11-16/h6-9,12-14,16,21H,1-5,10-11,27H2,(H,28,32)(H,29,30,33)
InChIKeyFEXMIVRRWVVQOI-UHFFFAOYSA-N
XLogP5.47
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
CID 158866248
5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440964
N-(1,2-dimethylbenzimidazol-5-yl)cyclobutanecarboxamide
CID 110779226
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 90045267
5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 142287298
N-[1-[(3S)-1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 140773767
(3R)-1-(2-amino-2-oxoethyl)-N-(1-cyclohexyl-2-methylbenzimidazol-5-yl)piperidine-3-carboxamide
CID 92614391
5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-methylbenzimidazol-2-yl]thiophene-2-carboxamide
CID 134447403
methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
CID 90044974
cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium
CID 142812755
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 30148120
3-N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600976

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 126737589) is N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(NC(=O)C4CCCCC4)ccc32)C1.
What is the InChIKey of N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is FEXMIVRRWVVQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2S/c25-21(26)19-8-9-20(34-19)23(33)30-24-29-17-12-15(28-22(32)13-4-2-1-3-5-13)6-7-18(17)31(24)16-10-14(27)11-16/h6-9,12-14,16,21H,1-5,10-11,27H2,(H,28,32)(H,29,30,33).
What are the key properties of N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 126737589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).