(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

C14H25N5O5S — CID 166975422

IUPAC(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
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(N2CCN(C)CC2)ns1
InChIInChI=1S/C14H25N5O5S/c1-18-3-5-19(6-4-18)13-16-14(25-17-13)15-9-11(22)10(21)8(7-20)24-12(9)23-2/h8-12,20-22H,3-7H2,1-2H3,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyPVKFQERBMZCXQI-RMPHRYRLSA-N
MW375.45 g/mol
LogP-1.84
Rot. Bonds5

About (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

(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 (PubChem CID 166975422) has the molecular formula C14H25N5O5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166975422
Molecular FormulaC14H25N5O5S
Molecular Weight375.45 g/mol
Exact Mass375.16
IUPAC Name(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
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(N2CCN(C)CC2)ns1
InChIInChI=1S/C14H25N5O5S/c1-18-3-5-19(6-4-18)13-16-14(25-17-13)15-9-11(22)10(21)8(7-20)24-12(9)23-2/h8-12,20-22H,3-7H2,1-2H3,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyPVKFQERBMZCXQI-RMPHRYRLSA-N
XLogP-1.84
TPSA123.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4R,5S,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 170419932
5-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 175827969
(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 167221600
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-5,6-dimethoxyoxane-3,4-diol
CID 11117256
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(N2CCN(C)CC2)ns1.
What is the InChIKey of (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?
The InChIKey is PVKFQERBMZCXQI-RMPHRYRLSA-N. The full InChI is InChI=1S/C14H25N5O5S/c1-18-3-5-19(6-4-18)13-16-14(25-17-13)15-9-11(22)10(21)8(7-20)24-12(9)23-2/h8-12,20-22H,3-7H2,1-2H3,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.45 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166975422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).