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

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 Name: 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
• Molecular Formula: C₂₂H₃₁FN₄O₆S
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-[[7-(ethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-1,3-oxazole-4-carboxamide
• SMILES: CCOCC1CCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(C)C)c(F)cc3C)n2)CCO1
• InChI: 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)
• InChIKey: JXOPZGBZSYHRMB-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 156549687 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.