N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide

C25H27FN4O6S — CID 118612700

About N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide

N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide (PubChem CID 118612700) has the molecular formula C25H27FN4O6S and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 118612700
• Molecular Formula: C25H27FN4O6S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.16
• IUPAC Name: N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide
• SMILES: COc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1-c1ncc(-c2cccc(NS(C)(=O)=O)c2)o1
• InChI: InChI=1S/C25H27FN4O6S/c1-25(2,3)16-12-17(30-10-9-19(31)28-24(30)32)21(26)20(22(16)35-4)23-27-13-18(36-23)14-7-6-8-15(11-14)29-37(5,33)34/h6-8,11-13,29H,9-10H2,1-5H3,(H,28,31,32)
• InChIKey: BXYRWDVZQHQBON-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide (CID 118612700) is N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide is COc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1-c1ncc(-c2cccc(NS(C)(=O)=O)c2)o1.

What is the InChIKey of N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is BXYRWDVZQHQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6S/c1-25(2,3)16-12-17(30-10-9-19(31)28-24(30)32)21(26)20(22(16)35-4)23-27-13-18(36-23)14-7-6-8-15(11-14)29-37(5,33)34/h6-8,11-13,29H,9-10H2,1-5H3,(H,28,31,32).

What are the key properties of N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide?

N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 530.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118612700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).