6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C24H30FN5O5S — CID 71466027

About 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 71466027) has the molecular formula C24H30FN5O5S and a molecular weight of 519.60 g/mol. Its IUPAC name is 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 71466027
• Molecular Formula: C24H30FN5O5S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
• SMILES: CCS(=O)(=O)N1CCC(C2CC(c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)=NO2)CC1
• InChI: InChI=1S/C24H30FN5O5S/c1-4-36(32,33)30-9-7-17(8-10-30)22-13-20(29-35-22)19-12-21(28-15(2)27-19)24(31)26-14-16-5-6-18(25)23(11-16)34-3/h5-6,11-12,17,22H,4,7-10,13-14H2,1-3H3,(H,26,31)
• InChIKey: TUDAPIPJLPXVSX-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 123.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

The IUPAC name of 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 71466027) is 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is CCS(=O)(=O)N1CCC(C2CC(c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)=NO2)CC1.

What is the InChIKey of 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

The InChIKey is TUDAPIPJLPXVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O5S/c1-4-36(32,33)30-9-7-17(8-10-30)22-13-20(29-35-22)19-12-21(28-15(2)27-19)24(31)26-14-16-5-6-18(25)23(11-16)34-3/h5-6,11-12,17,22H,4,7-10,13-14H2,1-3H3,(H,26,31).

What are the key properties of 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 71466027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).