2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

C18H21F3N4O5S — CID 156549487

IUPAC2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CC(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C18H21F3N4O5S/c1-12-3-4-13(10-18(19,20)21)9-14(12)22-17-23-15(11-30-17)16(26)24-31(27,28)25-5-2-7-29-8-6-25/h3-4,9,11H,2,5-8,10H2,1H3,(H,22,23)(H,24,26)
InChIKeyIYSWPAXHVCFBAP-UHFFFAOYSA-N
MW462.45 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (PubChem CID 156549487) has the molecular formula C18H21F3N4O5S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
PubChem CID156549487
Molecular FormulaC18H21F3N4O5S
Molecular Weight462.45 g/mol
Exact Mass462.12
IUPAC Name2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CC(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C18H21F3N4O5S/c1-12-3-4-13(10-18(19,20)21)9-14(12)22-17-23-15(11-30-17)16(26)24-31(27,28)25-5-2-7-29-8-6-25/h3-4,9,11H,2,5-8,10H2,1H3,(H,22,23)(H,24,26)
InChIKeyIYSWPAXHVCFBAP-UHFFFAOYSA-N
XLogP2.53
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445663
2-(2,5-dimethylanilino)-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549002
2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 170442219
2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
CID 156549795
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-morpholin-4-ylsulfonyl-2-[2-propan-2-yl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549831
2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549538
2-(2,5-dimethylanilino)-N-[[4-(dimethylsulfamoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445813
N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549852
N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549667
2-[(3-cyclopropyl-1-propan-2-ylpyrazol-4-yl)amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549646
N-(3-methylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549861

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (CID 156549487) is 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is Cc1ccc(CC(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1.
What is the InChIKey of 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The InChIKey is IYSWPAXHVCFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O5S/c1-12-3-4-13(10-18(19,20)21)9-14(12)22-17-23-15(11-30-17)16(26)24-31(27,28)25-5-2-7-29-8-6-25/h3-4,9,11H,2,5-8,10H2,1H3,(H,22,23)(H,24,26).
What are the key properties of 2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 2.53, 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-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).