2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile

C18H18N4O4 — CID 70777469

IUPAC2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile
SMILESCC1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(=O)[nH]o1
InChIInChI=1S/C18H18N4O4/c1-12-10-22(15-5-3-2-4-13(15)9-19)18(25)11-21(12)17(24)7-6-14-8-16(23)20-26-14/h2-5,8,12H,6-7,10-11H2,1H3,(H,20,23)
InChIKeyAWQQESCIQFNIKC-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.04
Rot. Bonds4

About 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile

2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile (PubChem CID 70777469) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile
PubChem CID70777469
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile
SMILESCC1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(=O)[nH]o1
InChIInChI=1S/C18H18N4O4/c1-12-10-22(15-5-3-2-4-13(15)9-19)18(25)11-21(12)17(24)7-6-14-8-16(23)20-26-14/h2-5,8,12H,6-7,10-11H2,1H3,(H,20,23)
InChIKeyAWQQESCIQFNIKC-UHFFFAOYSA-N
XLogP1.04
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile (CID 70777469) is 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile is CC1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(=O)[nH]o1.
What is the InChIKey of 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile?
The InChIKey is AWQQESCIQFNIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12-10-22(15-5-3-2-4-13(15)9-19)18(25)11-21(12)17(24)7-6-14-8-16(23)20-26-14/h2-5,8,12H,6-7,10-11H2,1H3,(H,20,23).
What are the key properties of 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile?
2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile has a molecular weight of 354.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-oxo-4-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 70777469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).