2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile

C12H18N4O — CID 82143610

IUPAC2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile
SMILESCc1noc(C)c1CN1CCN(CC#N)CC1
InChIInChI=1S/C12H18N4O/c1-10-12(11(2)17-14-10)9-16-7-5-15(4-3-13)6-8-16/h4-9H2,1-2H3
InChIKeyYYBTVHXCKURAKQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.93
Rot. Bonds3

About 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile

2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile (PubChem CID 82143610) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile
PubChem CID82143610
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile
SMILESCc1noc(C)c1CN1CCN(CC#N)CC1
InChIInChI=1S/C12H18N4O/c1-10-12(11(2)17-14-10)9-16-7-5-15(4-3-13)6-8-16/h4-9H2,1-2H3
InChIKeyYYBTVHXCKURAKQ-UHFFFAOYSA-N
XLogP0.93
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-cyclopropylidenepiperidin-1-yl)methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
CID 121184211
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 136519023
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907958
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34782912
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56809888
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethylpiperazine-1-carboxamide
CID 51078843
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119857198
4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 39975553
2-cyclopropyl-5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 56820809
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 56828639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile (CID 82143610) is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile is Cc1noc(C)c1CN1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile?
The InChIKey is YYBTVHXCKURAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-10-12(11(2)17-14-10)9-16-7-5-15(4-3-13)6-8-16/h4-9H2,1-2H3.
What are the key properties of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile?
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile has a molecular weight of 234.30 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 82143610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).