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

C9H12F3N3O4S — CID 167408546

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(C(F)(F)F)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12F3N3O4S/c10-9(11,12)7-14-8(20-15-7)13-3-2-19-4(1-16)6(18)5(3)17/h3-6,16-18H,1-2H2,(H,13,14,15)/t3-,4+,5+,6-/m0/s1
InChIKeyWOCNCACFVDDQDS-KCDKBNATSA-N
MW315.27 g/mol
LogP-0.55
Rot. Bonds3

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol (PubChem CID 167408546) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
PubChem CID167408546
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(C(F)(F)F)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12F3N3O4S/c10-9(11,12)7-14-8(20-15-7)13-3-2-19-4(1-16)6(18)5(3)17/h3-6,16-18H,1-2H2,(H,13,14,15)/t3-,4+,5+,6-/m0/s1
InChIKeyWOCNCACFVDDQDS-KCDKBNATSA-N
XLogP-0.55
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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,5S)-5-[(3-amino-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180252
(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)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408511
(2R,3R,4R,5R)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180160
(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166681882
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(1,2,4-thiadiazol-5-ylamino)oxane-3,4-diol
CID 166975290
(2R,3R,4R,5S)-2-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 166975385
5-[[3-(Dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975464
5-[(3-Chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975674
(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 167221600

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol (CID 167408546) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2nc(C(F)(F)F)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
The InChIKey is WOCNCACFVDDQDS-KCDKBNATSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c10-9(11,12)7-14-8(20-15-7)13-3-2-19-4(1-16)6(18)5(3)17/h3-6,16-18H,1-2H2,(H,13,14,15)/t3-,4+,5+,6-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol has a molecular weight of 315.27 g/mol, XLogP of -0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167408546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).