[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

C11H10N4OS — CID 117367828

IUPAC[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1nsc2cccc(-c3noc(CN)n3)c12
InChIInChI=1S/C11H10N4OS/c1-6-10-7(3-2-4-8(10)17-15-6)11-13-9(5-12)16-14-11/h2-4H,5,12H2,1H3
InChIKeyWIRXFPKXYKVMOH-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.11
Rot. Bonds2

About [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117367828) has the molecular formula C11H10N4OS and a molecular weight of 246.29 g/mol. Its IUPAC name is [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117367828
Molecular FormulaC11H10N4OS
Molecular Weight246.29 g/mol
Exact Mass246.06
IUPAC Name[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1nsc2cccc(-c3noc(CN)n3)c12
InChIInChI=1S/C11H10N4OS/c1-6-10-7(3-2-4-8(10)17-15-6)11-13-9(5-12)16-14-11/h2-4H,5,12H2,1H3
InChIKeyWIRXFPKXYKVMOH-UHFFFAOYSA-N
XLogP2.11
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.11
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-(1,2-benzothiazol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336159
[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-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117492159
[3-[2-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117342084
[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412703
[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-[2-(1-methylimidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117390951
[3-(3-fluoro-2-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430690

Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117367828) is [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1nsc2cccc(-c3noc(CN)n3)c12.
What is the InChIKey of [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is WIRXFPKXYKVMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-6-10-7(3-2-4-8(10)17-15-6)11-13-9(5-12)16-14-11/h2-4H,5,12H2,1H3.
What are the key properties of [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 246.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117367828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).