N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide

C21H28F2N4O2 — CID 45110097

About N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide

N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 45110097) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
• PubChem CID: 45110097
• Molecular Formula: C21H28F2N4O2
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.22
• IUPAC Name: N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)c(F)c34)CC2)CC1
• InChI: InChI=1S/C21H28F2N4O2/c1-14(28)24-16-4-2-15(3-5-16)8-9-26-10-12-27(13-11-26)21-19-18(29-25-21)7-6-17(22)20(19)23/h6-7,15-16H,2-5,8-13H2,1H3,(H,24,28)
• InChIKey: LRWHHTUFEHLYKH-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 45110097) is N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.

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

The canonical SMILES for N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)c(F)c34)CC2)CC1.

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

The InChIKey is LRWHHTUFEHLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-14(28)24-16-4-2-15(3-5-16)8-9-26-10-12-27(13-11-26)21-19-18(29-25-21)7-6-17(22)20(19)23/h6-7,15-16H,2-5,8-13H2,1H3,(H,24,28).

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

N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 406.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 45110097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).