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

C9H14ClN3O4S — CID 175781962

IUPAC2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1(CNc2nc(Cl)ns2)OCCC(O)C1O
InChIInChI=1S/C9H14ClN3O4S/c10-7-12-8(18-13-7)11-3-9(4-14)6(16)5(15)1-2-17-9/h5-6,14-16H,1-4H2,(H,11,12,13)
InChIKeyKNMAYVPPRIVVLD-UHFFFAOYSA-N
MW295.75 g/mol
LogP-0.52
Rot. Bonds4

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

2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 175781962) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID175781962
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC Name2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1(CNc2nc(Cl)ns2)OCCC(O)C1O
InChIInChI=1S/C9H14ClN3O4S/c10-7-12-8(18-13-7)11-3-9(4-14)6(16)5(15)1-2-17-9/h5-6,14-16H,1-4H2,(H,11,12,13)
InChIKeyKNMAYVPPRIVVLD-UHFFFAOYSA-N
XLogP-0.52
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 5-0.52
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]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,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-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166681882
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
(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167222144
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 167408544
(2R,3R,4R,5S)-2-(aminomethyl)-5-[(3-amino-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 168087215
(2R,3R,4R,5S)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-methyloxane-3,4-diol
CID 169660527
(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol
CID 171611936
(2R,3R,4R,5R,6S)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-6-methoxy-2-methyloxane-3,4-diol
CID 174026609

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 175781962) is 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol is OCC1(CNc2nc(Cl)ns2)OCCC(O)C1O.
What is the InChIKey of 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is KNMAYVPPRIVVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S/c10-7-12-8(18-13-7)11-3-9(4-14)6(16)5(15)1-2-17-9/h5-6,14-16H,1-4H2,(H,11,12,13).
What are the key properties of 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 295.75 g/mol, XLogP of -0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 175781962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).