[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C21H23NO4S — CID 98419656

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)cs2)c1
InChIInChI=1S/C21H23NO4S/c1-25-18-7-3-6-15(10-18)20-22-17(12-27-20)11-26-21(24)16-8-13-4-2-5-14(9-16)19(13)23/h3,6-7,10,12-14,16H,2,4-5,8-9,11H2,1H3/t13-,14-/m0/s1
InChIKeyDLDONGHYRIYIGR-KBPBESRZSA-N
MW385.49 g/mol
LogP4.26
Rot. Bonds5

About [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 98419656) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID98419656
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)cs2)c1
InChIInChI=1S/C21H23NO4S/c1-25-18-7-3-6-15(10-18)20-22-17(12-27-20)11-26-21(24)16-8-13-4-2-5-14(9-16)19(13)23/h3,6-7,10,12-14,16H,2,4-5,8-9,11H2,1H3/t13-,14-/m0/s1
InChIKeyDLDONGHYRIYIGR-KBPBESRZSA-N
XLogP4.26
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42898210
1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate
CID 55392861
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42989680
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322934
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7776653
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7838007
[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42971408
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7810063
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 71902407

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 98419656) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1cccc(-c2nc(COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)cs2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is DLDONGHYRIYIGR-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-25-18-7-3-6-15(10-18)20-22-17(12-27-20)11-26-21(24)16-8-13-4-2-5-14(9-16)19(13)23/h3,6-7,10,12-14,16H,2,4-5,8-9,11H2,1H3/t13-,14-/m0/s1.
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 98419656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).