3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine

C12H21N3O3S — CID 133399851

IUPAC3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(NCC2(OC)CCOCC2)n1
InChIInChI=1S/C12H21N3O3S/c1-16-6-3-10-14-11(19-15-10)13-9-12(17-2)4-7-18-8-5-12/h3-9H2,1-2H3,(H,13,14,15)
InChIKeyJYWSSWHEHLKNMR-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.33
Rot. Bonds7

About 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine

3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133399851) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133399851
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(NCC2(OC)CCOCC2)n1
InChIInChI=1S/C12H21N3O3S/c1-16-6-3-10-14-11(19-15-10)13-9-12(17-2)4-7-18-8-5-12/h3-9H2,1-2H3,(H,13,14,15)
InChIKeyJYWSSWHEHLKNMR-UHFFFAOYSA-N
XLogP1.33
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine (CID 133399851) is 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine is COCCc1nsc(NCC2(OC)CCOCC2)n1.
What is the InChIKey of 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is JYWSSWHEHLKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-16-6-3-10-14-11(19-15-10)13-9-12(17-2)4-7-18-8-5-12/h3-9H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine?
3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 287.39 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-N-[(4-methoxyoxan-4-yl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133399851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).