6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one

C22H26N4O3 — CID 59630071

IUPAC6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H26N4O3/c1-17(27)18-4-5-20-21(16-18)29-22(28)26(20)11-3-2-10-24-12-14-25(15-13-24)19-6-8-23-9-7-19/h4-9,16H,2-3,10-15H2,1H3
InChIKeyUZOFLFVNXWNTRG-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.79
Rot. Bonds7

About 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one

6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 59630071) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID59630071
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H26N4O3/c1-17(27)18-4-5-20-21(16-18)29-22(28)26(20)11-3-2-10-24-12-14-25(15-13-24)19-6-8-23-9-7-19/h4-9,16H,2-3,10-15H2,1H3
InChIKeyUZOFLFVNXWNTRG-UHFFFAOYSA-N
XLogP2.79
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 59630071) is 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccncc2)CC1.
What is the InChIKey of 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is UZOFLFVNXWNTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17(27)18-4-5-20-21(16-18)29-22(28)26(20)11-3-2-10-24-12-14-25(15-13-24)19-6-8-23-9-7-19/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 394.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).