(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C15H16N6O3 — CID 95205301

IUPAC(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](Cn1cncn1)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H16N6O3/c1-10(6-21-8-16-7-18-21)17-5-14-19-15(24-20-14)11-2-3-12-13(4-11)23-9-22-12/h2-4,7-8,10,17H,5-6,9H2,1H3/t10-/m1/s1
InChIKeyQDWKCUHCPGUELQ-SNVBAGLBSA-N
MW328.33 g/mol
LogP1.24
Rot. Bonds6

About (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 95205301) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID95205301
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](Cn1cncn1)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H16N6O3/c1-10(6-21-8-16-7-18-21)17-5-14-19-15(24-20-14)11-2-3-12-13(4-11)23-9-22-12/h2-4,7-8,10,17H,5-6,9H2,1H3/t10-/m1/s1
InChIKeyQDWKCUHCPGUELQ-SNVBAGLBSA-N
XLogP1.24
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine with MolForge

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Related Compounds

N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 135112950
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine
CID 50975457
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
CID 16788265
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
CID 56909311
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxamide
CID 157012402
N-(pyridin-4-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 115595990
1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
CID 118796007
(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95902252
1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61326268
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 75382687

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 95205301) is (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is C[C@H](Cn1cncn1)NCc1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is QDWKCUHCPGUELQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-10(6-21-8-16-7-18-21)17-5-14-19-15(24-20-14)11-2-3-12-13(4-11)23-9-22-12/h2-4,7-8,10,17H,5-6,9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 328.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 95205301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).