ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

C20H26N2O2S — CID 45200747

IUPACethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cnc(C)s2)C1
InChIInChI=1S/C20H26N2O2S/c1-3-24-19(23)20(12-17-8-5-4-6-9-17)10-7-11-22(15-20)14-18-13-21-16(2)25-18/h4-6,8-9,13H,3,7,10-12,14-15H2,1-2H3
InChIKeyAVYVAKFHCPSYMR-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.84
Rot. Bonds6

About ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 45200747) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
PubChem CID45200747
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Nameethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cnc(C)s2)C1
InChIInChI=1S/C20H26N2O2S/c1-3-24-19(23)20(12-17-8-5-4-6-9-17)10-7-11-22(15-20)14-18-13-21-16(2)25-18/h4-6,8-9,13H,3,7,10-12,14-15H2,1-2H3
InChIKeyAVYVAKFHCPSYMR-UHFFFAOYSA-N
XLogP3.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748
ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
CID 26411319
ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate
CID 45192577
[(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 26405340
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 45242661
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (CID 45200747) is ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cnc(C)s2)C1.
What is the InChIKey of ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is AVYVAKFHCPSYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-24-19(23)20(12-17-8-5-4-6-9-17)10-7-11-22(15-20)14-18-13-21-16(2)25-18/h4-6,8-9,13H,3,7,10-12,14-15H2,1-2H3.
What are the key properties of ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45200747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).