2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide

C22H22F3N5O4S — CID 156549795

IUPAC2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCN(c3ccccc3)CC2)co1
InChIInChI=1S/C22H22F3N5O4S/c1-15-7-8-16(22(23,24)25)13-18(15)26-21-27-19(14-34-21)20(31)28-35(32,33)30-11-9-29(10-12-30)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3,(H,26,27)(H,28,31)
InChIKeyXXUYICHIYDHMKL-UHFFFAOYSA-N
MW509.51 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide

2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide (PubChem CID 156549795) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
PubChem CID156549795
Molecular FormulaC22H22F3N5O4S
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCN(c3ccccc3)CC2)co1
InChIInChI=1S/C22H22F3N5O4S/c1-15-7-8-16(22(23,24)25)13-18(15)26-21-27-19(14-34-21)20(31)28-35(32,33)30-11-9-29(10-12-30)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3,(H,26,27)(H,28,31)
InChIKeyXXUYICHIYDHMKL-UHFFFAOYSA-N
XLogP3.54
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549852
N-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549707
N-(3-methylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549861
N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549667
N-morpholin-4-ylsulfonyl-2-[2-propan-2-yl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549831
N-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549834
N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549717
2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549487
2-(2,5-dimethylanilino)-N-[[4-(dimethylsulfamoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445813
2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445663
N-[[3-(dimethylamino)-3-oxopropyl]-methylsulfamoyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549688
2-(2,5-dimethylanilino)-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549002

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide (CID 156549795) is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide is Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCN(c3ccccc3)CC2)co1.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The InChIKey is XXUYICHIYDHMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-15-7-8-16(22(23,24)25)13-18(15)26-21-27-19(14-34-21)20(31)28-35(32,33)30-11-9-29(10-12-30)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3,(H,26,27)(H,28,31).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).