[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone

C20H24N2O4S — CID 163310450

IUPAC[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3nc(-c4ccccc4)cs3)CC2)[C@H]1O
InChIInChI=1S/C20H24N2O4S/c1-19(25)9-12-26-20(18(19)24)7-10-22(11-8-20)17(23)16-21-15(13-27-16)14-5-3-2-4-6-14/h2-6,13,18,24-25H,7-12H2,1H3/t18-,19+/m0/s1
InChIKeyDORWWWOXHJRHQC-RBUKOAKNSA-N
MW388.49 g/mol
LogP2.32
Rot. Bonds2

About [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone (PubChem CID 163310450) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
PubChem CID163310450
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3nc(-c4ccccc4)cs3)CC2)[C@H]1O
InChIInChI=1S/C20H24N2O4S/c1-19(25)9-12-26-20(18(19)24)7-10-22(11-8-20)17(23)16-21-15(13-27-16)14-5-3-2-4-6-14/h2-6,13,18,24-25H,7-12H2,1H3/t18-,19+/m0/s1
InChIKeyDORWWWOXHJRHQC-RBUKOAKNSA-N
XLogP2.32
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 164694919
4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
CID 163318414
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 138993033
(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112197
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 135119872
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 163305584

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone?
The IUPAC name of [(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) is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone is C[C@@]1(O)CCOC2(CCN(C(=O)c3nc(-c4ccccc4)cs3)CC2)[C@H]1O.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone?
The InChIKey is DORWWWOXHJRHQC-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-19(25)9-12-26-20(18(19)24)7-10-22(11-8-20)17(23)16-21-15(13-27-16)14-5-3-2-4-6-14/h2-6,13,18,24-25H,7-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone?
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone has a molecular weight of 388.49 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 163310450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).