5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile

C15H15N3O3 — CID 17012726

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile
SMILESCCCc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C15H15N3O3/c1-2-3-14-18-11(7-16)15(21-14)17-8-10-4-5-12-13(6-10)20-9-19-12/h4-6,17H,2-3,8-9H2,1H3
InChIKeyRUPABGFLHQACNJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.84
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile

5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile (PubChem CID 17012726) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile
PubChem CID17012726
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile
SMILESCCCc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C15H15N3O3/c1-2-3-14-18-11(7-16)15(21-14)17-8-10-4-5-12-13(6-10)20-9-19-12/h4-6,17H,2-3,8-9H2,1H3
InChIKeyRUPABGFLHQACNJ-UHFFFAOYSA-N
XLogP2.84
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 40622216
5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750525
5-(1,3-benzodioxol-5-ylmethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200360
5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958074
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 39308513
5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile
CID 63658356
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
CID 82460984
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725841
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile (CID 17012726) is 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile is CCCc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile?
The InChIKey is RUPABGFLHQACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-3-14-18-11(7-16)15(21-14)17-8-10-4-5-12-13(6-10)20-9-19-12/h4-6,17H,2-3,8-9H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile?
5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile has a molecular weight of 285.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 17012726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).