4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole

C13H19N3O — CID 123142005

IUPAC4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole
SMILESC=CC=Cc1nc(CN2CCNCC2)oc1C
InChIInChI=1S/C13H19N3O/c1-3-4-5-12-11(2)17-13(15-12)10-16-8-6-14-7-9-16/h3-5,14H,1,6-10H2,2H3
InChIKeyURGXPTQVBHZMEV-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.59
Rot. Bonds4

About 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole

4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole (PubChem CID 123142005) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole
PubChem CID123142005
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole
SMILESC=CC=Cc1nc(CN2CCNCC2)oc1C
InChIInChI=1S/C13H19N3O/c1-3-4-5-12-11(2)17-13(15-12)10-16-8-6-14-7-9-16/h3-5,14H,1,6-10H2,2H3
InChIKeyURGXPTQVBHZMEV-UHFFFAOYSA-N
XLogP1.59
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole
CID 89901258
4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1,3-oxazole
CID 122650926
2,5-Dimethyl-4-prop-1-enyl-1,3-oxazole
CID 123377031
5-Methyl-4-prop-1-enyl-2-pyrrolidin-2-yl-1,3-oxazole
CID 123684155
4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1,3-oxazole;ethane
CID 141966500
ethane;[2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-5-yl]methanimine
CID 142280946
N-[[4,5-bis[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]methyl]-2-(methylamino)acetamide;ethane
CID 142558237
2,5-dimethyl-4-[(Z)-prop-1-enyl]-1,3-oxazole;ethane
CID 142987013
4-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-2-piperidin-4-yl-1,3-oxazole
CID 143791787
4-[(Z)-3-chloroprop-1-enyl]-5-methyl-2-piperidin-4-yl-1,3-oxazole
CID 143792230
2,6-dimethyl-6H-[1,3]oxazolo[5,4-c]azepine;ethane
CID 143975766
4-Ethenyl-2-[(2-methylpiperazin-1-yl)methyl]-5-propyl-1,3-oxazole
CID 144144720

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole?
The IUPAC name of 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole (CID 123142005) is 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole.
What is the SMILES notation for 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole?
The canonical SMILES for 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole is C=CC=Cc1nc(CN2CCNCC2)oc1C.
What is the InChIKey of 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole?
The InChIKey is URGXPTQVBHZMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-4-5-12-11(2)17-13(15-12)10-16-8-6-14-7-9-16/h3-5,14H,1,6-10H2,2H3.
What are the key properties of 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole?
4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole has a molecular weight of 233.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dienyl-5-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole is sourced from PubChem (CID 123142005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).