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

C12H21N3O2S — CID 81130479

IUPAC4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol
SMILESCC(C)(C)c1nsc(NCC2(O)CCOCC2)n1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)9-14-10(18-15-9)13-8-12(16)4-6-17-7-5-12/h16H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyRFBZZGAWFAGIFA-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.79
Rot. Bonds3

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

4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol (PubChem CID 81130479) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol
PubChem CID81130479
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol
SMILESCC(C)(C)c1nsc(NCC2(O)CCOCC2)n1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)9-14-10(18-15-9)13-8-12(16)4-6-17-7-5-12/h16H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyRFBZZGAWFAGIFA-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 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol (CID 81130479) is 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol is CC(C)(C)c1nsc(NCC2(O)CCOCC2)n1.
What is the InChIKey of 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol?
The InChIKey is RFBZZGAWFAGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-11(2,3)9-14-10(18-15-9)13-8-12(16)4-6-17-7-5-12/h16H,4-8H2,1-3H3,(H,13,14,15).
What are the key properties of 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol?
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-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 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol is sourced from PubChem (CID 81130479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).