ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate

C17H21N3O3S — CID 129488479

IUPACethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)Sc2cc(C#N)ccn2)C1
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)14-5-4-8-20(11-14)16(21)12(2)24-15-9-13(10-18)6-7-19-15/h6-7,9,12,14H,3-5,8,11H2,1-2H3/t12-,14-/m0/s1
InChIKeyHPDKIDHIVNVWRD-JSGCOSHPSA-N
MW347.44 g/mol
LogP2.24
Rot. Bonds5

About ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate (PubChem CID 129488479) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate
PubChem CID129488479
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)Sc2cc(C#N)ccn2)C1
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)14-5-4-8-20(11-14)16(21)12(2)24-15-9-13(10-18)6-7-19-15/h6-7,9,12,14H,3-5,8,11H2,1-2H3/t12-,14-/m0/s1
InChIKeyHPDKIDHIVNVWRD-JSGCOSHPSA-N
XLogP2.24
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
CID 2338003
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
ethyl 1-(5-cyano-2-pyridinyl)piperidine-3-carboxylate
CID 24704715
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-[(2R)-2-phenyl-2-pyrazol-1-ylacetyl]piperidine-3-carboxylate
CID 95383565
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate (CID 129488479) is ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)Sc2cc(C#N)ccn2)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate?
The InChIKey is HPDKIDHIVNVWRD-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-23-17(22)14-5-4-8-20(11-14)16(21)12(2)24-15-9-13(10-18)6-7-19-15/h6-7,9,12,14H,3-5,8,11H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 129488479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).