2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

C15H20F2N6O5S — CID 170442219

IUPAC2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCc1nn(C(F)F)c(C)c1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C15H20F2N6O5S/c1-9-12(10(2)23(20-9)14(16)17)19-15-18-11(8-28-15)13(24)21-29(25,26)22-4-3-6-27-7-5-22/h8,14H,3-7H2,1-2H3,(H,18,19)(H,21,24)
InChIKeyZLUIUYJUTCWPQO-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.32
Rot. Bonds6

About 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (PubChem CID 170442219) has the molecular formula C15H20F2N6O5S and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
PubChem CID170442219
Molecular FormulaC15H20F2N6O5S
Molecular Weight434.43 g/mol
Exact Mass434.12
IUPAC Name2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCc1nn(C(F)F)c(C)c1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C15H20F2N6O5S/c1-9-12(10(2)23(20-9)14(16)17)19-15-18-11(8-28-15)13(24)21-29(25,26)22-4-3-6-27-7-5-22/h8,14H,3-7H2,1-2H3,(H,18,19)(H,21,24)
InChIKeyZLUIUYJUTCWPQO-UHFFFAOYSA-N
XLogP1.32
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549487
2-[(3-cyclopropyl-1-propan-2-ylpyrazol-4-yl)amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549646
2-amino-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549733
2-(2,5-dimethylanilino)-N-pyrrolidin-1-ylsulfonyl-1,3-oxazole-4-carboxamide
CID 156549878
N-morpholin-4-ylsulfonyl-2-[2-propan-2-yl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549831
2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445663
2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-N-[(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549554
2-(2,5-dimethylanilino)-N-[[4-(dimethylsulfamoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445813
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-(4-acetamidopiperidin-1-yl)sulfonyl-2-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-1,3-oxazole-4-carboxamide
CID 156549449
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-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (CID 170442219) is 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is Cc1nn(C(F)F)c(C)c1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1.
What is the InChIKey of 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The InChIKey is ZLUIUYJUTCWPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O5S/c1-9-12(10(2)23(20-9)14(16)17)19-15-18-11(8-28-15)13(24)21-29(25,26)22-4-3-6-27-7-5-22/h8,14H,3-7H2,1-2H3,(H,18,19)(H,21,24).
What are the key properties of 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide has a molecular weight of 434.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170442219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).