3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid

C17H21N3O5 — CID 71783880

IUPAC3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
SMILESCc1noc(C2CN(CCCc3ccccc3)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H19N3O.C2H2O4/c1-12-16-15(19-17-12)14-10-18(11-14)9-5-8-13-6-3-2-4-7-13;3-1(4)2(5)6/h2-4,6-7,14H,5,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyXUAMRZCGKGQHOG-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.57
Rot. Bonds5

About 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid

3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid (PubChem CID 71783880) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
PubChem CID71783880
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
SMILESCc1noc(C2CN(CCCc3ccccc3)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H19N3O.C2H2O4/c1-12-16-15(19-17-12)14-10-18(11-14)9-5-8-13-6-3-2-4-7-13;3-1(4)2(5)6/h2-4,6-7,14H,5,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyXUAMRZCGKGQHOG-UHFFFAOYSA-N
XLogP1.57
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2-phenylethyl)piperidin-2-one
CID 72892822
N-benzyl-N-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
CID 75462039
5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid
CID 71783891
1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid
CID 71783895
2-(2-hydroxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 146091266
1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one
CID 95990967
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylprop-2-ynyl)piperidine-1-carboxamide
CID 94800955
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)azetidine-1-carboxamide
CID 121093224
N-[[dimethyl(phenyl)silyl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 119038571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid (CID 71783880) is 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid is Cc1noc(C2CN(CCCc3ccccc3)C2)n1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
The InChIKey is XUAMRZCGKGQHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.C2H2O4/c1-12-16-15(19-17-12)14-10-18(11-14)9-5-8-13-6-3-2-4-7-13;3-1(4)2(5)6/h2-4,6-7,14H,5,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid has a molecular weight of 347.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 71783880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).