1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine

C12H13N3O3S — CID 64633293

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H13N3O3S/c1-7-14-15-12(18-7)19-5-9(13)8-2-3-10-11(4-8)17-6-16-10/h2-4,9H,5-6,13H2,1H3
InChIKeyOXNGJTJCURBULS-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.90
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine

1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine (PubChem CID 64633293) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
PubChem CID64633293
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H13N3O3S/c1-7-14-15-12(18-7)19-5-9(13)8-2-3-10-11(4-8)17-6-16-10/h2-4,9H,5-6,13H2,1H3
InChIKeyOXNGJTJCURBULS-UHFFFAOYSA-N
XLogP1.90
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 64633495
1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 64649975
2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol
CID 113374038
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine
CID 64614007
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107784165
1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine
CID 62539511
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine (CID 64633293) is 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine is Cc1nnc(SCC(N)c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is OXNGJTJCURBULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7-14-15-12(18-7)19-5-9(13)8-2-3-10-11(4-8)17-6-16-10/h2-4,9H,5-6,13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 279.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64633293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).