2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone

C18H22N2O2S — CID 864466

IUPAC2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCOc1ccc2nc(C)cc(SCC(=O)N3CCCCC3)c2c1
InChIInChI=1S/C18H22N2O2S/c1-13-10-17(15-11-14(22-2)6-7-16(15)19-13)23-12-18(21)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyJIXRKUUIFIEFEQ-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.66
Rot. Bonds4

About 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone

2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 864466) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID864466
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCOc1ccc2nc(C)cc(SCC(=O)N3CCCCC3)c2c1
InChIInChI=1S/C18H22N2O2S/c1-13-10-17(15-11-14(22-2)6-7-16(15)19-13)23-12-18(21)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyJIXRKUUIFIEFEQ-UHFFFAOYSA-N
XLogP3.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone (CID 864466) is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone is COc1ccc2nc(C)cc(SCC(=O)N3CCCCC3)c2c1.
What is the InChIKey of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is JIXRKUUIFIEFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-10-17(15-11-14(22-2)6-7-16(15)19-13)23-12-18(21)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3.
What are the key properties of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 330.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 864466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).