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

C13H14BrN3O5S — CID 71783891

IUPAC5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid
SMILESCc1noc(C2CN(Cc3ccc(Br)s3)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C11H12BrN3OS.C2H2O4/c1-7-13-11(16-14-7)8-4-15(5-8)6-9-2-3-10(12)17-9;3-1(4)2(5)6/h2-3,8H,4-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyMKRXSIQFMPCPTP-UHFFFAOYSA-N
MW404.24 g/mol
LogP1.96
Rot. Bonds3

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

5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid (PubChem CID 71783891) has the molecular formula C13H14BrN3O5S and a molecular weight of 404.24 g/mol. Its IUPAC name is 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid
PubChem CID71783891
Molecular FormulaC13H14BrN3O5S
Molecular Weight404.24 g/mol
Exact Mass402.98
IUPAC Name5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid
SMILESCc1noc(C2CN(Cc3ccc(Br)s3)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C11H12BrN3OS.C2H2O4/c1-7-13-11(16-14-7)8-4-15(5-8)6-9-2-3-10(12)17-9;3-1(4)2(5)6/h2-3,8H,4-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyMKRXSIQFMPCPTP-UHFFFAOYSA-N
XLogP1.96
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
CID 71783880
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672227
3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole
CID 134078723
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892622
5-[1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 55574041
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
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 86634994
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 136548803
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid (CID 71783891) is 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid is Cc1noc(C2CN(Cc3ccc(Br)s3)C2)n1.O=C(O)C(=O)O.
What is the InChIKey of 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid?
The InChIKey is MKRXSIQFMPCPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS.C2H2O4/c1-7-13-11(16-14-7)8-4-15(5-8)6-9-2-3-10(12)17-9;3-1(4)2(5)6/h2-3,8H,4-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid?
5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid has a molecular weight of 404.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 71783891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).