[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C20H22N2O3S — CID 18080738

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)C1
InChIInChI=1S/C20H22N2O3S/c1-15-7-6-12-22(13-15)18(23)14-25-20(24)17-10-5-11-21-19(17)26-16-8-3-2-4-9-16/h2-5,8-11,15H,6-7,12-14H2,1H3
InChIKeySHADWNNNJUOGDV-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.65
Rot. Bonds5

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 18080738) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID18080738
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)C1
InChIInChI=1S/C20H22N2O3S/c1-15-7-6-12-22(13-15)18(23)14-25-20(24)17-10-5-11-21-19(17)26-16-8-3-2-4-9-16/h2-5,8-11,15H,6-7,12-14H2,1H3
InChIKeySHADWNNNJUOGDV-UHFFFAOYSA-N
XLogP3.65
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 18080738) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is CC1CCCN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is SHADWNNNJUOGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-15-7-6-12-22(13-15)18(23)14-25-20(24)17-10-5-11-21-19(17)26-16-8-3-2-4-9-16/h2-5,8-11,15H,6-7,12-14H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 18080738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).