ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate

C28H33N3O3S — CID 145004605

IUPACethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(-c3ccccc3OCc3ccc4c(c3C)CCNC4)cs2)C1
InChIInChI=1S/C28H33N3O3S/c1-3-33-27(32)21-7-6-14-31(16-21)28-30-25(18-35-28)24-8-4-5-9-26(24)34-17-22-11-10-20-15-29-13-12-23(20)19(22)2/h4-5,8-11,18,21,29H,3,6-7,12-17H2,1-2H3
InChIKeyHSCIVZQKIGEGGQ-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.12
Rot. Bonds7

About ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate

ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate (PubChem CID 145004605) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate
PubChem CID145004605
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Nameethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(-c3ccccc3OCc3ccc4c(c3C)CCNC4)cs2)C1
InChIInChI=1S/C28H33N3O3S/c1-3-33-27(32)21-7-6-14-31(16-21)28-30-25(18-35-28)24-8-4-5-9-26(24)34-17-22-11-10-20-15-29-13-12-23(20)19(22)2/h4-5,8-11,18,21,29H,3,6-7,12-17H2,1-2H3
InChIKeyHSCIVZQKIGEGGQ-UHFFFAOYSA-N
XLogP5.12
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 143937001
3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 71265058
ethyl 1-[4-(3-amino-2-hydroxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 89411721
tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol
CID 145004561
tert-butyl 7-[[2-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681447
ethyl 1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 65168577
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 145004397
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-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylate
CID 65208891
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
1-(4-phenyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 4208594

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The IUPAC name of 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) is ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(-c3ccccc3OCc3ccc4c(c3C)CCNC4)cs2)C1.
What is the InChIKey of ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The InChIKey is HSCIVZQKIGEGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-3-33-27(32)21-7-6-14-31(16-21)28-30-25(18-35-28)24-8-4-5-9-26(24)34-17-22-11-10-20-15-29-13-12-23(20)19(22)2/h4-5,8-11,18,21,29H,3,6-7,12-17H2,1-2H3.
What are the key properties of ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate?
ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate has a molecular weight of 491.66 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 145004605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).