7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

C20H23N3O2S — CID 648869

IUPAC7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCOc1ccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc2c1
InChIInChI=1S/C20H23N3O2S/c1-3-25-17-5-4-15-10-16(12-21)20(22-18(15)11-17)26-13-19(24)23-8-6-14(2)7-9-23/h4-5,10-11,14H,3,6-9,13H2,1-2H3
InChIKeyHPTPHGUOVAJWNM-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.86
Rot. Bonds5

About 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 648869) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
PubChem CID648869
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCCOc1ccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc2c1
InChIInChI=1S/C20H23N3O2S/c1-3-25-17-5-4-15-10-16(12-21)20(22-18(15)11-17)26-13-19(24)23-8-6-14(2)7-9-23/h4-5,10-11,14H,3,6-9,13H2,1-2H3
InChIKeyHPTPHGUOVAJWNM-UHFFFAOYSA-N
XLogP3.86
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (CID 648869) is 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is CCOc1ccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc2c1.
What is the InChIKey of 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is HPTPHGUOVAJWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-25-17-5-4-15-10-16(12-21)20(22-18(15)11-17)26-13-19(24)23-8-6-14(2)7-9-23/h4-5,10-11,14H,3,6-9,13H2,1-2H3.
What are the key properties of 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 369.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 648869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).