benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate

C31H25F2N5O4S — CID 126738047

IUPACbenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1
InChIInChI=1S/C31H25F2N5O4S/c1-2-27(39)35-21-9-6-10-22(16-21)38-24-12-11-20(17-34-31(41)42-18-19-7-4-3-5-8-19)15-23(24)36-30(38)37-29(40)26-14-13-25(43-26)28(32)33/h2-16,28H,1,17-18H2,(H,34,41)(H,35,39)(H,36,37,40)
InChIKeyPMBQBDFWIQWIDV-UHFFFAOYSA-N
MW601.64 g/mol
LogP6.83
Rot. Bonds10

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate (PubChem CID 126738047) has the molecular formula C31H25F2N5O4S and a molecular weight of 601.64 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate
PubChem CID126738047
Molecular FormulaC31H25F2N5O4S
Molecular Weight601.64 g/mol
Exact Mass601.16
IUPAC Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1
InChIInChI=1S/C31H25F2N5O4S/c1-2-27(39)35-21-9-6-10-22(16-21)38-24-12-11-20(17-34-31(41)42-18-19-7-4-3-5-8-19)15-23(24)36-30(38)37-29(40)26-14-13-25(43-26)28(32)33/h2-16,28H,1,17-18H2,(H,34,41)(H,35,39)(H,36,37,40)
InChIKeyPMBQBDFWIQWIDV-UHFFFAOYSA-N
XLogP6.83
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Aminobenzimidazole with trans-stilbene, 8e
CID 25190547
2-Aminobenzimidazole with trans-stilbene, 9e
CID 25190568
methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534658
ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534881
5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737321
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737323
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737337
5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737377
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737405
benzyl N-[2-[2-(methoxycarbonylamino)-5-(thiophene-2-carbonyl)benzimidazol-1-yl]ethyl]carbamate
CID 44354729
methyl 1-(3-aminopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylate
CID 44432438
cyclohexyl 1-(3-aminopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylate
CID 44432439

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate (CID 126738047) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1.
What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate?
The InChIKey is PMBQBDFWIQWIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O4S/c1-2-27(39)35-21-9-6-10-22(16-21)38-24-12-11-20(17-34-31(41)42-18-19-7-4-3-5-8-19)15-23(24)36-30(38)37-29(40)26-14-13-25(43-26)28(32)33/h2-16,28H,1,17-18H2,(H,34,41)(H,35,39)(H,36,37,40).
What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate?
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate has a molecular weight of 601.64 g/mol, XLogP of 6.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126738047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).