[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

C26H34N2O2S2 — CID 22469594

IUPAC[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(C)c(CCCC3(CO)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C26H34N2O2S2/c1-20-18-27-24-8-7-21(30-2)17-23(24)22(20)5-3-9-26(19-29)10-12-28(13-11-26)14-16-32-25-6-4-15-31-25/h4,6-8,15,17-18,29H,3,5,9-14,16,19H2,1-2H3
InChIKeyLTKSOZPVAHVSPZ-UHFFFAOYSA-N
MW470.70 g/mol
LogP5.80
Rot. Bonds10

About [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 22469594) has the molecular formula C26H34N2O2S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
PubChem CID22469594
Molecular FormulaC26H34N2O2S2
Molecular Weight470.70 g/mol
Exact Mass470.21
IUPAC Name[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(C)c(CCCC3(CO)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C26H34N2O2S2/c1-20-18-27-24-8-7-21(30-2)17-23(24)22(20)5-3-9-26(19-29)10-12-28(13-11-26)14-16-32-25-6-4-15-31-25/h4,6-8,15,17-18,29H,3,5,9-14,16,19H2,1-2H3
InChIKeyLTKSOZPVAHVSPZ-UHFFFAOYSA-N
XLogP5.80
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (CID 22469594) is [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(C)c(CCCC3(CO)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The InChIKey is LTKSOZPVAHVSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S2/c1-20-18-27-24-8-7-21(30-2)17-23(24)22(20)5-3-9-26(19-29)10-12-28(13-11-26)14-16-32-25-6-4-15-31-25/h4,6-8,15,17-18,29H,3,5,9-14,16,19H2,1-2H3.
What are the key properties of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 470.70 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22469594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).