ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate

C24H30N2O3S — CID 42517147

IUPACethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C24H30N2O3S/c1-2-29-23(28)24(13-6-10-20-8-4-3-5-9-20)14-7-17-26(19-24)22(27)18-30-21-11-15-25-16-12-21/h3-5,8-9,11-12,15-16H,2,6-7,10,13-14,17-19H2,1H3/t24-/m0/s1
InChIKeyZAQOBGLNZMXNCB-DEOSSOPVSA-N
MW426.58 g/mol
LogP4.37
Rot. Bonds9

About ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate

ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate (PubChem CID 42517147) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
PubChem CID42517147
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Nameethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C24H30N2O3S/c1-2-29-23(28)24(13-6-10-20-8-4-3-5-9-20)14-7-17-26(19-24)22(27)18-30-21-11-15-25-16-12-21/h3-5,8-9,11-12,15-16H,2,6-7,10,13-14,17-19H2,1H3/t24-/m0/s1
InChIKeyZAQOBGLNZMXNCB-DEOSSOPVSA-N
XLogP4.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625
ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 45181438
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 45242661
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 63134016
ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45204825

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate (CID 42517147) is ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)CSc2ccncc2)C1.
What is the InChIKey of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
The InChIKey is ZAQOBGLNZMXNCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-2-29-23(28)24(13-6-10-20-8-4-3-5-9-20)14-7-17-26(19-24)22(27)18-30-21-11-15-25-16-12-21/h3-5,8-9,11-12,15-16H,2,6-7,10,13-14,17-19H2,1H3/t24-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate?
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate has a molecular weight of 426.58 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 42517147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).