2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile

C12H16N4O3 — CID 66156346

IUPAC2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile
SMILESCOCc1cc(C(=O)N2CCN(CC#N)CC2)no1
InChIInChI=1S/C12H16N4O3/c1-18-9-10-8-11(14-19-10)12(17)16-6-4-15(3-2-13)5-7-16/h8H,3-7,9H2,1H3
InChIKeyPJLPTTRLNGHWMC-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.10
Rot. Bonds4

About 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile

2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile (PubChem CID 66156346) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile
PubChem CID66156346
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile
SMILESCOCc1cc(C(=O)N2CCN(CC#N)CC2)no1
InChIInChI=1S/C12H16N4O3/c1-18-9-10-8-11(14-19-10)12(17)16-6-4-15(3-2-13)5-7-16/h8H,3-7,9H2,1H3
InChIKeyPJLPTTRLNGHWMC-UHFFFAOYSA-N
XLogP0.10
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile (CID 66156346) is 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile is COCc1cc(C(=O)N2CCN(CC#N)CC2)no1.
What is the InChIKey of 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The InChIKey is PJLPTTRLNGHWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-18-9-10-8-11(14-19-10)12(17)16-6-4-15(3-2-13)5-7-16/h8H,3-7,9H2,1H3.
What are the key properties of 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile?
2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile has a molecular weight of 264.28 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 66156346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).