2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C25H22ClFN4O2S — CID 60556147

IUPAC2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C25H22ClFN4O2S/c1-34-13-12-21(31-24(32)18-4-2-3-5-19(18)26)25(33)28-17-10-11-20-22(14-17)30-23(29-20)15-6-8-16(27)9-7-15/h2-11,14,21H,12-13H2,1H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyVYRVHVIPXUAXDE-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.51
Rot. Bonds8

About 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 60556147) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID60556147
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC Name2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C25H22ClFN4O2S/c1-34-13-12-21(31-24(32)18-4-2-3-5-19(18)26)25(33)28-17-10-11-20-22(14-17)30-23(29-20)15-6-8-16(27)9-7-15/h2-11,14,21H,12-13H2,1H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyVYRVHVIPXUAXDE-UHFFFAOYSA-N
XLogP5.51
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(1H-benzimidazol-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24678812
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46520957
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
CID 25444336
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55387910
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55958708
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55654046
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)anilino]butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 60556147) is 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is VYRVHVIPXUAXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-34-13-12-21(31-24(32)18-4-2-3-5-19(18)26)25(33)28-17-10-11-20-22(14-17)30-23(29-20)15-6-8-16(27)9-7-15/h2-11,14,21H,12-13H2,1H3,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 497.00 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 60556147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).