2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide

C20H27F2N5O6S2 — CID 170445663

IUPAC2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCCCS(=O)(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)F)ccc3C)n2)CC1
InChIInChI=1S/C20H27F2N5O6S2/c1-3-11-34(29,30)26-7-4-8-27(10-9-26)35(31,32)25-19(28)17-13-33-20(24-17)23-16-12-15(18(21)22)6-5-14(16)2/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyODKFRKGQKBJSBF-UHFFFAOYSA-N
MW535.60 g/mol
LogP2.39
Rot. Bonds9

About 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide

2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide (PubChem CID 170445663) has the molecular formula C20H27F2N5O6S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
PubChem CID170445663
Molecular FormulaC20H27F2N5O6S2
Molecular Weight535.60 g/mol
Exact Mass535.14
IUPAC Name2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCCCS(=O)(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)F)ccc3C)n2)CC1
InChIInChI=1S/C20H27F2N5O6S2/c1-3-11-34(29,30)26-7-4-8-27(10-9-26)35(31,32)25-19(28)17-13-33-20(24-17)23-16-12-15(18(21)22)6-5-14(16)2/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyODKFRKGQKBJSBF-UHFFFAOYSA-N
XLogP2.39
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dimethylanilino)-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549002
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-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
CID 156549795
N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549852
2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 170442219
N-(3-methylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549861
2-[5-(1-cyanopropan-2-yl)-2-methylanilino]-N-(dimethylsulfamoyl)-1,3-oxazole-4-carboxamide
CID 156549586
2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549000
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
N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide
CID 156549691

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide (CID 170445663) is 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide is CCCS(=O)(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)F)ccc3C)n2)CC1.
What is the InChIKey of 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ODKFRKGQKBJSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O6S2/c1-3-11-34(29,30)26-7-4-8-27(10-9-26)35(31,32)25-19(28)17-13-33-20(24-17)23-16-12-15(18(21)22)6-5-14(16)2/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170445663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).