ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

C20H21N3O3S — CID 71264638

IUPACethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)C1C2CCC1CN(c1nc(-c3cc(C#N)ccc3O)cs1)C2
InChIInChI=1S/C20H21N3O3S/c1-2-26-19(25)18-13-4-5-14(18)10-23(9-13)20-22-16(11-27-20)15-7-12(8-21)3-6-17(15)24/h3,6-7,11,13-14,18,24H,2,4-5,9-10H2,1H3
InChIKeyTZXMKLOAIMXIQY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.41
Rot. Bonds4

About ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71264638) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71264638
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)C1C2CCC1CN(c1nc(-c3cc(C#N)ccc3O)cs1)C2
InChIInChI=1S/C20H21N3O3S/c1-2-26-19(25)18-13-4-5-14(18)10-23(9-13)20-22-16(11-27-20)15-7-12(8-21)3-6-17(15)24/h3,6-7,11,13-14,18,24H,2,4-5,9-10H2,1H3
InChIKeyTZXMKLOAIMXIQY-UHFFFAOYSA-N
XLogP3.41
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-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

ethyl 2-[1-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]azetidin-3-yl]acetate
CID 71264796
ethyl 1-[4-(3-amino-2-hydroxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 89411721
methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 118681212
ethyl 4-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 71264813
methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 130215072
tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 159388037
methyl 3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 71264634
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
(1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215297
3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71515384
(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215360
ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 143937001

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (CID 71264638) is ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)C1C2CCC1CN(c1nc(-c3cc(C#N)ccc3O)cs1)C2.
What is the InChIKey of ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is TZXMKLOAIMXIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-26-19(25)18-13-4-5-14(18)10-23(9-13)20-22-16(11-27-20)15-7-12(8-21)3-6-17(15)24/h3,6-7,11,13-14,18,24H,2,4-5,9-10H2,1H3.
What are the key properties of ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-cyano-2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71264638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).