N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide

C22H31FN4O6S — CID 156549687

IUPACN-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide
SMILESCCOCC1CCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(C)C)c(F)cc3C)n2)CCO1
InChIInChI=1S/C22H31FN4O6S/c1-5-31-12-16-6-7-27(8-9-32-16)34(29,30)26-21(28)20-13-33-22(25-20)24-19-11-17(14(2)3)18(23)10-15(19)4/h10-11,13-14,16H,5-9,12H2,1-4H3,(H,24,25)(H,26,28)
InChIKeyJXOPZGBZSYHRMB-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.09
Rot. Bonds9

About N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide

N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide (PubChem CID 156549687) has the molecular formula C22H31FN4O6S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide
PubChem CID156549687
Molecular FormulaC22H31FN4O6S
Molecular Weight498.58 g/mol
Exact Mass498.19
IUPAC NameN-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide
SMILESCCOCC1CCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(C)C)c(F)cc3C)n2)CCO1
InChIInChI=1S/C22H31FN4O6S/c1-5-31-12-16-6-7-27(8-9-32-16)34(29,30)26-21(28)20-13-33-22(25-20)24-19-11-17(14(2)3)18(23)10-15(19)4/h10-11,13-14,16H,5-9,12H2,1-4H3,(H,24,25)(H,26,28)
InChIKeyJXOPZGBZSYHRMB-UHFFFAOYSA-N
XLogP3.09
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549000
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
N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide
CID 156549691
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
tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate
CID 156549650
2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445663
N-(3-methylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549861
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-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549002
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-[(3-cyclopropyl-1-propan-2-ylpyrazol-4-yl)amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549646

Frequently Asked Questions

What is the IUPAC name of N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide is CCOCC1CCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(C)C)c(F)cc3C)n2)CCO1.
What is the InChIKey of N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide?
The InChIKey is JXOPZGBZSYHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O6S/c1-5-31-12-16-6-7-27(8-9-32-16)34(29,30)26-21(28)20-13-33-22(25-20)24-19-11-17(14(2)3)18(23)10-15(19)4/h10-11,13-14,16H,5-9,12H2,1-4H3,(H,24,25)(H,26,28).
What are the key properties of N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide?
N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).