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

C13H23N5O4S — CID 165180249

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
SMILESCN1CCN(c2nsc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)CC1
InChIInChI=1S/C13H23N5O4S/c1-17-2-4-18(5-3-17)12-15-13(23-16-12)14-8-7-22-9(6-19)11(21)10(8)20/h8-11,19-21H,2-7H2,1H3,(H,14,15,16)/t8-,9+,10+,11-/m0/s1
InChIKeyJKYSFIWBBGKLHB-ZDCRXTMVSA-N
MW345.43 g/mol
LogP-1.82
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol (PubChem CID 165180249) has the molecular formula C13H23N5O4S and a molecular weight of 345.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
PubChem CID165180249
Molecular FormulaC13H23N5O4S
Molecular Weight345.43 g/mol
Exact Mass345.15
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
SMILESCN1CCN(c2nsc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)CC1
InChIInChI=1S/C13H23N5O4S/c1-17-2-4-18(5-3-17)12-15-13(23-16-12)14-8-7-22-9(6-19)11(21)10(8)20/h8-11,19-21H,2-7H2,1H3,(H,14,15,16)/t8-,9+,10+,11-/m0/s1
InChIKeyJKYSFIWBBGKLHB-ZDCRXTMVSA-N
XLogP-1.82
TPSA114.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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,5R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180233
(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,6R)-2-(hydroxymethyl)-6-methoxy-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 166975421
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
CID 166975422
(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
(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,5S)-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408705
(2R,3R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxan-3-ol
CID 168087406
(2R,3R,4R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 164048327

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol is CN1CCN(c2nsc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
The InChIKey is JKYSFIWBBGKLHB-ZDCRXTMVSA-N. The full InChI is InChI=1S/C13H23N5O4S/c1-17-2-4-18(5-3-17)12-15-13(23-16-12)14-8-7-22-9(6-19)11(21)10(8)20/h8-11,19-21H,2-7H2,1H3,(H,14,15,16)/t8-,9+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol has a molecular weight of 345.43 g/mol, XLogP of -1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).