[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine

C12H13N3O2S — CID 117412703

IUPAC[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC1(C)Oc2c(cccc2-c2noc(CN)n2)S1
InChIInChI=1S/C12H13N3O2S/c1-12(2)16-10-7(4-3-5-8(10)18-12)11-14-9(6-13)17-15-11/h3-5H,6,13H2,1-2H3
InChIKeyPWCBRWNELRXDBM-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.42
Rot. Bonds2

About [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117412703) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117412703
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC1(C)Oc2c(cccc2-c2noc(CN)n2)S1
InChIInChI=1S/C12H13N3O2S/c1-12(2)16-10-7(4-3-5-8(10)18-12)11-14-9(6-13)17-15-11/h3-5H,6,13H2,1-2H3
InChIKeyPWCBRWNELRXDBM-UHFFFAOYSA-N
XLogP2.42
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
CID 121237656
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
[3-(1,2-benzothiazol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336159
[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117367828
[3-[2-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117342084
[3-(2,3-dimethylbenzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117359751
[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-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117492159
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479683
[3-(3-fluoro-2-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430690

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117412703) is [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine is CC1(C)Oc2c(cccc2-c2noc(CN)n2)S1.
What is the InChIKey of [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is PWCBRWNELRXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-12(2)16-10-7(4-3-5-8(10)18-12)11-14-9(6-13)17-15-11/h3-5H,6,13H2,1-2H3.
What are the key properties of [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 263.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117412703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).