N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

C25H27FN2O5S — CID 92735937

About N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 92735937) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 92735937
• Molecular Formula: C25H27FN2O5S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.16
• IUPAC Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• SMILES: CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(F)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C25H27FN2O5S/c1-3-11-32-21-7-4-18(5-8-21)15-28(20-10-12-34(30,31)16-20)25(29)23-14-24(33-27-23)19-6-9-22(26)17(2)13-19/h4-9,13-14,20H,3,10-12,15-16H2,1-2H3/t20-/m1/s1
• InChIKey: YJNUMOALZIAATQ-HXUWFJFHSA-N
• XLogP: 4.41
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide (CID 92735937) is N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide is CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(F)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1.

What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is YJNUMOALZIAATQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-3-11-32-21-7-4-18(5-8-21)15-28(20-10-12-34(30,31)16-20)25(29)23-14-24(33-27-23)19-6-9-22(26)17(2)13-19/h4-9,13-14,20H,3,10-12,15-16H2,1-2H3/t20-/m1/s1.

What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 92735937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).