3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

C24H28N4O4 — CID 58511920

IUPAC3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C24H28N4O4/c29-23-27(19-7-1-3-9-21(19)31-23)13-5-11-25-15-17-26(18-16-25)12-6-14-28-20-8-2-4-10-22(20)32-24(28)30/h1-4,7-10H,5-6,11-18H2
InChIKeyKVFMBRAUHSDHDQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.60
Rot. Bonds8

About 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 58511920) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID58511920
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C24H28N4O4/c29-23-27(19-7-1-3-9-21(19)31-23)13-5-11-25-15-17-26(18-16-25)12-6-14-28-20-8-2-4-10-22(20)32-24(28)30/h1-4,7-10H,5-6,11-18H2
InChIKeyKVFMBRAUHSDHDQ-UHFFFAOYSA-N
XLogP2.60
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 58511920) is 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is KVFMBRAUHSDHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c29-23-27(19-7-1-3-9-21(19)31-23)13-5-11-25-15-17-26(18-16-25)12-6-14-28-20-8-2-4-10-22(20)32-24(28)30/h1-4,7-10H,5-6,11-18H2.
What are the key properties of 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 436.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).