5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

C8H12ClN3O4S — CID 166975674

IUPAC5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OCC(Nc2nc(Cl)ns2)C(O)C1O
InChIInChI=1S/C8H12ClN3O4S/c9-7-11-8(17-12-7)10-3-2-16-4(1-13)6(15)5(3)14/h3-6,13-15H,1-2H2,(H,10,11,12)
InChIKeyQRPGOJZVUYYCNO-UHFFFAOYSA-N
MW281.72 g/mol
LogP-0.92
Rot. Bonds3

About 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 166975674) has the molecular formula C8H12ClN3O4S and a molecular weight of 281.72 g/mol. Its IUPAC name is 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID166975674
Molecular FormulaC8H12ClN3O4S
Molecular Weight281.72 g/mol
Exact Mass281.02
IUPAC Name5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OCC(Nc2nc(Cl)ns2)C(O)C1O
InChIInChI=1S/C8H12ClN3O4S/c9-7-11-8(17-12-7)10-3-2-16-4(1-13)6(15)5(3)14/h3-6,13-15H,1-2H2,(H,10,11,12)
InChIKeyQRPGOJZVUYYCNO-UHFFFAOYSA-N
XLogP-0.92
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
CID 167408546
(2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 163893297
(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180123
(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180216
(2R,3R,4R,5R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180233
(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180242
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
CID 165180249
(2R,3R,4R,5S)-5-[(3-amino-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180252
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1,2,4-thiadiazol-5-ylamino)oxane-3,4-diol
CID 165180257
(2R,3R,4R,5S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166681978
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(1,2,4-thiadiazol-5-ylamino)oxane-3,4-diol
CID 166975538
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 167408500

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 166975674) is 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is OCC1OCC(Nc2nc(Cl)ns2)C(O)C1O.
What is the InChIKey of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is QRPGOJZVUYYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S/c9-7-11-8(17-12-7)10-3-2-16-4(1-13)6(15)5(3)14/h3-6,13-15H,1-2H2,(H,10,11,12).
What are the key properties of 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 281.72 g/mol, XLogP of -0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 166975674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).