4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

C13H15N3O3S — CID 115335909

IUPAC4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1N
InChIInChI=1S/C13H15N3O3S/c1-8-6-9(2-3-11(8)14)13-15-12(16-19-13)10-4-5-20(17,18)7-10/h2-3,6,10H,4-5,7,14H2,1H3
InChIKeyLGVCYXKKCCANKY-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.53
Rot. Bonds2

About 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (PubChem CID 115335909) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
PubChem CID115335909
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1N
InChIInChI=1S/C13H15N3O3S/c1-8-6-9(2-3-11(8)14)13-15-12(16-19-13)10-4-5-20(17,18)7-10/h2-3,6,10H,4-5,7,14H2,1H3
InChIKeyLGVCYXKKCCANKY-UHFFFAOYSA-N
XLogP1.53
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136965642
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085
2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392847
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethyl-1,2-thiazol-5-amine
CID 115335854
5-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 65412668

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The IUPAC name of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (CID 115335909) is 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is Cc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1N.
What is the InChIKey of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The InChIKey is LGVCYXKKCCANKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-6-9(2-3-11(8)14)13-15-12(16-19-13)10-4-5-20(17,18)7-10/h2-3,6,10H,4-5,7,14H2,1H3.
What are the key properties of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline has a molecular weight of 293.35 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is sourced from PubChem (CID 115335909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).