ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate

C23H28N2O4S — CID 45181438

IUPACethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C23H28N2O4S/c1-3-29-22(27)23(15-18-6-4-7-19(14-18)28-2)10-5-13-25(17-23)21(26)16-30-20-8-11-24-12-9-20/h4,6-9,11-12,14H,3,5,10,13,15-17H2,1-2H3
InChIKeyPRMBHELMPAICBP-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.60
Rot. Bonds8

About ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate

ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate (PubChem CID 45181438) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
PubChem CID45181438
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C23H28N2O4S/c1-3-29-22(27)23(15-18-6-4-7-19(14-18)28-2)10-5-13-25(17-23)21(26)16-30-20-8-11-24-12-9-20/h4,6-9,11-12,14H,3,5,10,13,15-17H2,1-2H3
InChIKeyPRMBHELMPAICBP-UHFFFAOYSA-N
XLogP3.60
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42095434
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370338
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370341
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
CID 25371111

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate (CID 45181438) is ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CSc2ccncc2)C1.
What is the InChIKey of ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
The InChIKey is PRMBHELMPAICBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-29-22(27)23(15-18-6-4-7-19(14-18)28-2)10-5-13-25(17-23)21(26)16-30-20-8-11-24-12-9-20/h4,6-9,11-12,14H,3,5,10,13,15-17H2,1-2H3.
What are the key properties of ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 45181438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).