N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide

C23H27FN4O3 — CID 58511887

IUPACN-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O3/c1-17(29)25-19-6-9-21-22(16-19)31-23(30)28(21)11-3-2-10-26-12-14-27(15-13-26)20-7-4-18(24)5-8-20/h4-9,16H,2-3,10-15H2,1H3,(H,25,29)
InChIKeyPEKABUBXGHOCBL-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.29
Rot. Bonds7

About N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide

N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide (PubChem CID 58511887) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide
PubChem CID58511887
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC NameN-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O3/c1-17(29)25-19-6-9-21-22(16-19)31-23(30)28(21)11-3-2-10-26-12-14-27(15-13-26)20-7-4-18(24)5-8-20/h4-9,16H,2-3,10-15H2,1H3,(H,25,29)
InChIKeyPEKABUBXGHOCBL-UHFFFAOYSA-N
XLogP3.29
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide?
The IUPAC name of N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide (CID 58511887) is N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide.
What is the SMILES notation for N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide?
The canonical SMILES for N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide?
The InChIKey is PEKABUBXGHOCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-17(29)25-19-6-9-21-22(16-19)31-23(30)28(21)11-3-2-10-26-12-14-27(15-13-26)20-7-4-18(24)5-8-20/h4-9,16H,2-3,10-15H2,1H3,(H,25,29).
What are the key properties of N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide?
N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide has a molecular weight of 426.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-oxo-1,3-benzoxazol-6-yl]acetamide is sourced from PubChem (CID 58511887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).