methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

C19H22N2O4S — CID 118681236

IUPACmethyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2nc(-c3cc(C)ccc3O)cs2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C19H22N2O4S/c1-11-4-5-15(22)13(6-11)14-10-26-18(20-14)21-8-12-7-19(12,17(23)25-3)16(21)9-24-2/h4-6,10,12,16,22H,7-9H2,1-3H3/t12-,16+,19+/m0/s1
InChIKeyWBVCMUKNBJKPHV-JOKNJTHLSA-N
MW374.46 g/mol
LogP2.84
Rot. Bonds5

About methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681236) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681236
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2nc(-c3cc(C)ccc3O)cs2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C19H22N2O4S/c1-11-4-5-15(22)13(6-11)14-10-26-18(20-14)21-8-12-7-19(12,17(23)25-3)16(21)9-24-2/h4-6,10,12,16,22H,7-9H2,1-3H3/t12-,16+,19+/m0/s1
InChIKeyWBVCMUKNBJKPHV-JOKNJTHLSA-N
XLogP2.84
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681232
methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681615
ethyl 2-[1-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]azetidin-3-yl]acetate
CID 71264796
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118680996
(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351090
ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 71264638
tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681463
tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681499
(1R,2S,5R)-3-[4-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1S,2S,5S)-2-methyl-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1S,2S,5S)-2-methyl-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 158552101
1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-methylpiperidine-4-carbaldehyde
CID 130215044
CID 89411750
CID 89411750
(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid
CID 130215420

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681236) is methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC[C@H]1N(c2nc(-c3cc(C)ccc3O)cs2)C[C@@H]2C[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is WBVCMUKNBJKPHV-JOKNJTHLSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-11-4-5-15(22)13(6-11)14-10-26-18(20-14)21-8-12-7-19(12,17(23)25-3)16(21)9-24-2/h4-6,10,12,16,22H,7-9H2,1-3H3/t12-,16+,19+/m0/s1.
What are the key properties of methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).