N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C24H20F2N4O3S — CID 145278623

IUPACN-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESC/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C24H20F2N4O3S/c1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26/h2-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33)/b4-2+
InChIKeyVYAYDWQDCUZGGL-DUXPYHPUSA-N
MW482.51 g/mol
LogP5.28
Rot. Bonds7

About N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 145278623) has the molecular formula C24H20F2N4O3S and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID145278623
Molecular FormulaC24H20F2N4O3S
Molecular Weight482.51 g/mol
Exact Mass482.12
IUPAC NameN-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESC/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C24H20F2N4O3S/c1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26/h2-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33)/b4-2+
InChIKeyVYAYDWQDCUZGGL-DUXPYHPUSA-N
XLogP5.28
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277678
N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331830
N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331986
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-[[(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
N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
CID 134277824
N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide
CID 155903296
wALADin1
CID 42817381
2-[2-(Thiophene-2-carbonylamino)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 90643853
2-[2-(Thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 90643856
N-[4-[5-(hydroxymethyl)-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-2-thiophen-2-ylacetamide
CID 59614663

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 145278623) is N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is C/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.
What is the InChIKey of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is VYAYDWQDCUZGGL-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H20F2N4O3S/c1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26/h2-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33)/b4-2+.
What are the key properties of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 145278623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).