2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C16H20N4O2 — CID 51078539

IUPAC2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC(C)=CC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1
InChIInChI=1S/C16H20N4O2/c1-11(2)9-14(21)19-5-7-20(8-6-19)16-13(10-17)18-15(22-16)12-3-4-12/h9,12H,3-8H2,1-2H3
InChIKeyCQDSQROGSGSIMU-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.04
Rot. Bonds3

About 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 51078539) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID51078539
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC(C)=CC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1
InChIInChI=1S/C16H20N4O2/c1-11(2)9-14(21)19-5-7-20(8-6-19)16-13(10-17)18-15(22-16)12-3-4-12/h9,12H,3-8H2,1-2H3
InChIKeyCQDSQROGSGSIMU-UHFFFAOYSA-N
XLogP2.04
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 51078539) is 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CC(C)=CC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1.
What is the InChIKey of 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is CQDSQROGSGSIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11(2)9-14(21)19-5-7-20(8-6-19)16-13(10-17)18-15(22-16)12-3-4-12/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51078539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).