1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea

C22H23FN4O4 — CID 71574989

About 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea

1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea (PubChem CID 71574989) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 71574989
• Molecular Formula: C22H23FN4O4
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.17
• IUPAC Name: 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1
• InChI: InChI=1S/C22H23FN4O4/c1-30-17-5-3-16(4-6-17)25-22(29)24-13-20(28)27-10-8-14(9-11-27)21-18-7-2-15(23)12-19(18)31-26-21/h2-7,12,14H,8-11,13H2,1H3,(H2,24,25,29)
• InChIKey: LNKNRXVVRWOWQW-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea (CID 71574989) is 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1.

What is the InChIKey of 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea?

The InChIKey is LNKNRXVVRWOWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-30-17-5-3-16(4-6-17)25-22(29)24-13-20(28)27-10-8-14(9-11-27)21-18-7-2-15(23)12-19(18)31-26-21/h2-7,12,14H,8-11,13H2,1H3,(H2,24,25,29).

What are the key properties of 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea?

1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea has a molecular weight of 426.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 71574989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).