ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

C21H28N2O2S — CID 45242661

IUPACethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCCN(Cc2nccs2)C1
InChIInChI=1S/C21H28N2O2S/c1-2-25-20(24)21(11-6-10-18-8-4-3-5-9-18)12-7-14-23(17-21)16-19-22-13-15-26-19/h3-5,8-9,13,15H,2,6-7,10-12,14,16-17H2,1H3
InChIKeyALXJFDMBBZOISM-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.31
Rot. Bonds8

About ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 45242661) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
PubChem CID45242661
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Nameethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCCN(Cc2nccs2)C1
InChIInChI=1S/C21H28N2O2S/c1-2-25-20(24)21(11-6-10-18-8-4-3-5-9-18)12-7-14-23(17-21)16-19-22-13-15-26-19/h3-5,8-9,13,15H,2,6-7,10-12,14,16-17H2,1H3
InChIKeyALXJFDMBBZOISM-UHFFFAOYSA-N
XLogP4.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl 1-[[4-(2-oxoimidazolidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45201924
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
(3R)-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 95402837
ethyl 3-benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 45200747
3-(3-phenylpropyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 56865026

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate (CID 45242661) is ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCCN(Cc2nccs2)C1.
What is the InChIKey of ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is ALXJFDMBBZOISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-2-25-20(24)21(11-6-10-18-8-4-3-5-9-18)12-7-14-23(17-21)16-19-22-13-15-26-19/h3-5,8-9,13,15H,2,6-7,10-12,14,16-17H2,1H3.
What are the key properties of ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate?
ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 372.53 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 45242661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).