4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one

C10H7N3O3S — CID 117375361

IUPAC4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one
SMILESNCc1nc(-c2cccc3oc(=O)sc23)no1
InChIInChI=1S/C10H7N3O3S/c11-4-7-12-9(13-16-7)5-2-1-3-6-8(5)17-10(14)15-6/h1-3H,4,11H2
InChIKeyBTEBNNRMQCSYCB-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.36
Rot. Bonds2

About 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one

4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one (PubChem CID 117375361) has the molecular formula C10H7N3O3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one
PubChem CID117375361
Molecular FormulaC10H7N3O3S
Molecular Weight249.25 g/mol
Exact Mass249.02
IUPAC Name4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one
SMILESNCc1nc(-c2cccc3oc(=O)sc23)no1
InChIInChI=1S/C10H7N3O3S/c11-4-7-12-9(13-16-7)5-2-1-3-6-8(5)17-10(14)15-6/h1-3H,4,11H2
InChIKeyBTEBNNRMQCSYCB-UHFFFAOYSA-N
XLogP1.36
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1,2-benzothiazol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336159
(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
CID 121237656
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
[3-(2-chloro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117351733
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
[3-(3-fluoro-2-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430690
[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117367828
[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412703
[3-(2,3-dimethylbenzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117359751
[3-[2-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117342084
[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one?
The IUPAC name of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one (CID 117375361) is 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one.
What is the SMILES notation for 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one?
The canonical SMILES for 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one is NCc1nc(-c2cccc3oc(=O)sc23)no1.
What is the InChIKey of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one?
The InChIKey is BTEBNNRMQCSYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3S/c11-4-7-12-9(13-16-7)5-2-1-3-6-8(5)17-10(14)15-6/h1-3H,4,11H2.
What are the key properties of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one?
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one has a molecular weight of 249.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117375361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).