1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea

C25H29FN4O3 — CID 55502915

About 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea

1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 55502915) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
• PubChem CID: 55502915
• Molecular Formula: C25H29FN4O3
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
• SMILES: CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3o2)CC1
• InChI: InChI=1S/C25H29FN4O3/c1-2-5-21(29-25(32)27-16-17-8-10-19(26)11-9-17)24(31)30-14-12-18(13-15-30)23-28-20-6-3-4-7-22(20)33-23/h3-4,6-11,18,21H,2,5,12-16H2,1H3,(H2,27,29,32)
• InChIKey: BQAGOESLPWZRGJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea (CID 55502915) is 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3o2)CC1.

What is the InChIKey of 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?

The InChIKey is BQAGOESLPWZRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-2-5-21(29-25(32)27-16-17-8-10-19(26)11-9-17)24(31)30-14-12-18(13-15-30)23-28-20-6-3-4-7-22(20)33-23/h3-4,6-11,18,21H,2,5,12-16H2,1H3,(H2,27,29,32).

What are the key properties of 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?

1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 452.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 55502915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).