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

C20H27FN4O6S — CID 156549554

IUPAC2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-N-[(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCc1cc(F)c(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCOCC(C)(O)C2)co1
InChIInChI=1S/C20H27FN4O6S/c1-12(2)14-8-16(13(3)7-15(14)21)22-19-23-17(9-31-19)18(26)24-32(28,29)25-5-6-30-11-20(4,27)10-25/h7-9,12,27H,5-6,10-11H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyUJGBLHMANTXUEQ-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.05
Rot. Bonds6

About 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

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 (PubChem CID 156549554) has the molecular formula C20H27FN4O6S and a molecular weight of 470.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-N-[(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)sulfonyl]-1,3-oxazole-4-carboxamide
PubChem CID156549554
Molecular FormulaC20H27FN4O6S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-N-[(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCc1cc(F)c(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCOCC(C)(O)C2)co1
InChIInChI=1S/C20H27FN4O6S/c1-12(2)14-8-16(13(3)7-15(14)21)22-19-23-17(9-31-19)18(26)24-32(28,29)25-5-6-30-11-20(4,27)10-25/h7-9,12,27H,5-6,10-11H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyUJGBLHMANTXUEQ-UHFFFAOYSA-N
XLogP2.05
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide
CID 156549687
N-morpholin-4-ylsulfonyl-2-[2-propan-2-yl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549831
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-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549852
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
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
2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 170442219
2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445663
2-[(3-cyclopropyl-1-propan-2-ylpyrazol-4-yl)amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549646
2-(2,5-dimethylanilino)-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549002
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-(4-fluoro-2-methyl-5-propan-2-ylanilino)-N-[(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)c(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCOCC(C)(O)C2)co1.
What is the InChIKey of 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?
The InChIKey is UJGBLHMANTXUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O6S/c1-12(2)14-8-16(13(3)7-15(14)21)22-19-23-17(9-31-19)18(26)24-32(28,29)25-5-6-30-11-20(4,27)10-25/h7-9,12,27H,5-6,10-11H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 470.52 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156549554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).