ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate

C23H25N3O3S — CID 45353289

IUPACethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC(C(=O)N2CCCCC2)c2ccccc2)nc1C
InChIInChI=1S/C23H25N3O3S/c1-3-29-23(28)19-14-18(15-24)21(25-16(19)2)30-20(17-10-6-4-7-11-17)22(27)26-12-8-5-9-13-26/h4,6-7,10-11,14,20H,3,5,8-9,12-13H2,1-2H3
InChIKeySIXYAHJBOZCDMB-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.28
Rot. Bonds6

About ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate (PubChem CID 45353289) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate
PubChem CID45353289
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC(C(=O)N2CCCCC2)c2ccccc2)nc1C
InChIInChI=1S/C23H25N3O3S/c1-3-29-23(28)19-14-18(15-24)21(25-16(19)2)30-20(17-10-6-4-7-11-17)22(27)26-12-8-5-9-13-26/h4,6-7,10-11,14,20H,3,5,8-9,12-13H2,1-2H3
InChIKeySIXYAHJBOZCDMB-UHFFFAOYSA-N
XLogP4.28
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate (CID 45353289) is ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SC(C(=O)N2CCCCC2)c2ccccc2)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate?
The InChIKey is SIXYAHJBOZCDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-29-23(28)19-14-18(15-24)21(25-16(19)2)30-20(17-10-6-4-7-11-17)22(27)26-12-8-5-9-13-26/h4,6-7,10-11,14,20H,3,5,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 45353289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).