(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C13H20N2O3S — CID 135111880

IUPAC(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESC[C@@]1(O)CCOC2(CCN(c3nccs3)CC2)[C@H]1O
InChIInChI=1S/C13H20N2O3S/c1-12(17)4-8-18-13(10(12)16)2-6-15(7-3-13)11-14-5-9-19-11/h5,9-10,16-17H,2-4,6-8H2,1H3/t10-,12+/m0/s1
InChIKeyXFHWTJOCJIXEIJ-CMPLNLGQSA-N
MW284.38 g/mol
LogP1.01
Rot. Bonds1

About (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 135111880) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID135111880
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESC[C@@]1(O)CCOC2(CCN(c3nccs3)CC2)[C@H]1O
InChIInChI=1S/C13H20N2O3S/c1-12(17)4-8-18-13(10(12)16)2-6-15(7-3-13)11-14-5-9-19-11/h5,9-10,16-17H,2-4,6-8H2,1H3/t10-,12+/m0/s1
InChIKeyXFHWTJOCJIXEIJ-CMPLNLGQSA-N
XLogP1.01
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 170507875
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 164695336
6-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrazine-2-carboxylic acid
CID 137345511
3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane
CID 131641802
(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135088387
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 164691394
9-methyl-4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138380428
1-(1,3-thiazol-2-yl)-4-[(1,3-thiazol-2-ylamino)methyl]piperidin-4-ol
CID 138023128
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 163310450
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 135104074

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 135111880) is (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is C[C@@]1(O)CCOC2(CCN(c3nccs3)CC2)[C@H]1O.
What is the InChIKey of (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is XFHWTJOCJIXEIJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-12(17)4-8-18-13(10(12)16)2-6-15(7-3-13)11-14-5-9-19-11/h5,9-10,16-17H,2-4,6-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 284.38 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 135111880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).