ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate

C21H23N3O3S — CID 135577581

IUPACethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C21H23N3O3S/c1-2-27-21(26)16-9-6-10-24(12-16)13-19(25)17(11-22)20-23-18(14-28-20)15-7-4-3-5-8-15/h3-5,7-8,14,16,25H,2,6,9-10,12-13H2,1H3/b19-17-/t16-/m0/s1
InChIKeyXSXCSYAHZMXMRV-NCJSADBTSA-N
MW397.50 g/mol
LogP3.88
Rot. Bonds6

About ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate

ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate (PubChem CID 135577581) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
PubChem CID135577581
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C21H23N3O3S/c1-2-27-21(26)16-9-6-10-24(12-16)13-19(25)17(11-22)20-23-18(14-28-20)15-7-4-3-5-8-15/h3-5,7-8,14,16,25H,2,6,9-10,12-13H2,1H3/b19-17-/t16-/m0/s1
InChIKeyXSXCSYAHZMXMRV-NCJSADBTSA-N
XLogP3.88
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 26240251
ethyl 1-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 24593743
ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
CID 115536524
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532262
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560477
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate (CID 135577581) is ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1.
What is the InChIKey of ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate?
The InChIKey is XSXCSYAHZMXMRV-NCJSADBTSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-27-21(26)16-9-6-10-24(12-16)13-19(25)17(11-22)20-23-18(14-28-20)15-7-4-3-5-8-15/h3-5,7-8,14,16,25H,2,6,9-10,12-13H2,1H3/b19-17-/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 135577581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).