3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol

C12H21N3O2S — CID 107269632

IUPAC3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H21N3O2S/c1-8-12(16,5-6-17-8)7-13-10-14-9(15-18-10)11(2,3)4/h8,16H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyLQCJCSSYDYFOBR-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.79
Rot. Bonds3

About 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol

3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol (PubChem CID 107269632) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
PubChem CID107269632
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H21N3O2S/c1-8-12(16,5-6-17-8)7-13-10-14-9(15-18-10)11(2,3)4/h8,16H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyLQCJCSSYDYFOBR-UHFFFAOYSA-N
XLogP1.79
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol (CID 107269632) is 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol is CC1OCCC1(O)CNc1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
The InChIKey is LQCJCSSYDYFOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8-12(16,5-6-17-8)7-13-10-14-9(15-18-10)11(2,3)4/h8,16H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol?
3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol has a molecular weight of 271.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 107269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).