N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide

C12H16N2O2 — CID 146076189

IUPACN-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1c(CC)noc1CC
InChIInChI=1S/C12H16N2O2/c1-4-7-12(15)13-8-9-10(5-2)14-16-11(9)6-3/h5-6,8H2,1-3H3,(H,13,15)
InChIKeyQVOOQEIRVHVRLU-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.44
Rot. Bonds4

About N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide

N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide (PubChem CID 146076189) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide
PubChem CID146076189
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1c(CC)noc1CC
InChIInChI=1S/C12H16N2O2/c1-4-7-12(15)13-8-9-10(5-2)14-16-11(9)6-3/h5-6,8H2,1-3H3,(H,13,15)
InChIKeyQVOOQEIRVHVRLU-UHFFFAOYSA-N
XLogP1.44
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide?
The IUPAC name of N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide (CID 146076189) is N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide?
The canonical SMILES for N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide is CC#CC(=O)NCc1c(CC)noc1CC.
What is the InChIKey of N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide?
The InChIKey is QVOOQEIRVHVRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-4-7-12(15)13-8-9-10(5-2)14-16-11(9)6-3/h5-6,8H2,1-3H3,(H,13,15).
What are the key properties of N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide?
N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide has a molecular weight of 220.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]but-2-ynamide is sourced from PubChem (CID 146076189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).