5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

C24H21F2N5O4S2 — CID 126737334

IUPAC5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(N(C)S(C)(=O)=O)ccc32)c1
InChIInChI=1S/C24H21F2N5O4S2/c1-4-21(32)27-14-6-5-7-16(12-14)31-18-9-8-15(30(2)37(3,34)35)13-17(18)28-24(31)29-23(33)20-11-10-19(36-20)22(25)26/h4-13,22H,1H2,2-3H3,(H,27,32)(H,28,29,33)
InChIKeyRLRQGPMJMPXFIP-UHFFFAOYSA-N
MW545.59 g/mol
LogP4.80
Rot. Bonds8

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

5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737334) has the molecular formula C24H21F2N5O4S2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID126737334
Molecular FormulaC24H21F2N5O4S2
Molecular Weight545.59 g/mol
Exact Mass545.10
IUPAC Name5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(N(C)S(C)(=O)=O)ccc32)c1
InChIInChI=1S/C24H21F2N5O4S2/c1-4-21(32)27-14-6-5-7-16(12-14)31-18-9-8-15(30(2)37(3,34)35)13-17(18)28-24(31)29-23(33)20-11-10-19(36-20)22(25)26/h4-13,22H,1H2,2-3H3,(H,27,32)(H,28,29,33)
InChIKeyRLRQGPMJMPXFIP-UHFFFAOYSA-N
XLogP4.80
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737610
5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 159251643
N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
CID 126737302
N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide
CID 145278638
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
CID 126738073
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
5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-methylbenzimidazol-2-yl]thiophene-2-carboxamide
CID 134447403
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
CID 155380618
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699742
N-[1-(3-aminocyclobutyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 126737589
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
CID 73332600
N-[3-[5-(hydroxymethyl)benzimidazol-1-yl]phenyl]prop-2-enamide
CID 141389788

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737334) is 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(N(C)S(C)(=O)=O)ccc32)c1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is RLRQGPMJMPXFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4S2/c1-4-21(32)27-14-6-5-7-16(12-14)31-18-9-8-15(30(2)37(3,34)35)13-17(18)28-24(31)29-23(33)20-11-10-19(36-20)22(25)26/h4-13,22H,1H2,2-3H3,(H,27,32)(H,28,29,33).
What are the key properties of 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).