ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

C25H27ClN2O3S — CID 143937001

IUPACethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3cc(Cl)ccc3OCc3ccccc3C)cs2)CC1
InChIInChI=1S/C25H27ClN2O3S/c1-3-30-24(29)18-10-12-28(13-11-18)25-27-22(16-32-25)21-14-20(26)8-9-23(21)31-15-19-7-5-4-6-17(19)2/h4-9,14,16,18H,3,10-13,15H2,1-2H3
InChIKeyVUUBYJZXLJHNLU-UHFFFAOYSA-N
MW471.02 g/mol
LogP6.13
Rot. Bonds7

About ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 143937001) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID143937001
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Nameethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3cc(Cl)ccc3OCc3ccccc3C)cs2)CC1
InChIInChI=1S/C25H27ClN2O3S/c1-3-30-24(29)18-10-12-28(13-11-18)25-27-22(16-32-25)21-14-20(26)8-9-23(21)31-15-19-7-5-4-6-17(19)2/h4-9,14,16,18H,3,10-13,15H2,1-2H3
InChIKeyVUUBYJZXLJHNLU-UHFFFAOYSA-N
XLogP6.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 68559919
ethyl 1-[4-(3-amino-2-hydroxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 89411721
1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 623279
8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 71264605
1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde
CID 130215182
1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68870155
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
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
1-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 630762
ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate
CID 145004605
(1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 130215367
(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 71264706

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 143937001) is ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(-c3cc(Cl)ccc3OCc3ccccc3C)cs2)CC1.
What is the InChIKey of ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is VUUBYJZXLJHNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-3-30-24(29)18-10-12-28(13-11-18)25-27-22(16-32-25)21-14-20(26)8-9-23(21)31-15-19-7-5-4-6-17(19)2/h4-9,14,16,18H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 471.02 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 143937001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).