N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide

C27H39FN4O3 — CID 45111946

About N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide

N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide (PubChem CID 45111946) has the molecular formula C27H39FN4O3 and a molecular weight of 486.63 g/mol. Its IUPAC name is N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide
• PubChem CID: 45111946
• Molecular Formula: C27H39FN4O3
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.30
• IUPAC Name: N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide
• SMILES: Cc1cc2c(N3CCN(CCC4CCC(NC(=O)CC5CCCCO5)CC4)CC3)noc2cc1F
• InChI: InChI=1S/C27H39FN4O3/c1-19-16-23-25(18-24(19)28)35-30-27(23)32-13-11-31(12-14-32)10-9-20-5-7-21(8-6-20)29-26(33)17-22-4-2-3-15-34-22/h16,18,20-22H,2-15,17H2,1H3,(H,29,33)
• InChIKey: IJLHWHMISQZMSD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide?

The IUPAC name of N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide (CID 45111946) is N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide.

What is the SMILES notation for N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide?

The canonical SMILES for N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide is Cc1cc2c(N3CCN(CCC4CCC(NC(=O)CC5CCCCO5)CC4)CC3)noc2cc1F.

What is the InChIKey of N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide?

The InChIKey is IJLHWHMISQZMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O3/c1-19-16-23-25(18-24(19)28)35-30-27(23)32-13-11-31(12-14-32)10-9-20-5-7-21(8-6-20)29-26(33)17-22-4-2-3-15-34-22/h16,18,20-22H,2-15,17H2,1H3,(H,29,33).

What are the key properties of N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide?

N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide has a molecular weight of 486.63 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide is sourced from PubChem (CID 45111946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).