1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone

C21H28N2OS — CID 1153265

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc2cc(C)c(SCC(=O)N3[C@H](C)CCC[C@@H]3C)nc2cc1C
InChIInChI=1S/C21H28N2OS/c1-13-9-18-10-15(3)21(22-19(18)11-14(13)2)25-12-20(24)23-16(4)7-6-8-17(23)5/h9-11,16-17H,6-8,12H2,1-5H3/t16-,17+
InChIKeyRWSQMJCULYMPPR-CALCHBBNSA-N
MW356.54 g/mol
LogP5.04
Rot. Bonds3

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone (PubChem CID 1153265) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
PubChem CID1153265
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc2cc(C)c(SCC(=O)N3[C@H](C)CCC[C@@H]3C)nc2cc1C
InChIInChI=1S/C21H28N2OS/c1-13-9-18-10-15(3)21(22-19(18)11-14(13)2)25-12-20(24)23-16(4)7-6-8-17(23)5/h9-11,16-17H,6-8,12H2,1-5H3/t16-,17+
InChIKeyRWSQMJCULYMPPR-CALCHBBNSA-N
XLogP5.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone with MolForge

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Related Compounds

1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
CID 856908
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3721713
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
2-(3-ethyl-6,7-dimethylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 857528
1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone
CID 1171950
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2355238
2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 79141867
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7416015
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374037
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374035
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone (CID 1153265) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone is Cc1cc2cc(C)c(SCC(=O)N3[C@H](C)CCC[C@@H]3C)nc2cc1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is RWSQMJCULYMPPR-CALCHBBNSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-13-9-18-10-15(3)21(22-19(18)11-14(13)2)25-12-20(24)23-16(4)7-6-8-17(23)5/h9-11,16-17H,6-8,12H2,1-5H3/t16-,17+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone has a molecular weight of 356.54 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 1153265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).