1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone

C20H26N2OS — CID 2500167

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nc2c(C)cccc12
InChIInChI=1S/C20H26N2OS/c1-13-8-14(2)11-22(10-13)19(23)12-24-18-9-16(4)17-7-5-6-15(3)20(17)21-18/h5-7,9,13-14H,8,10-12H2,1-4H3/t13-,14+
InChIKeyINENCTFBNSBGKU-OKILXGFUSA-N
MW342.51 g/mol
LogP4.45
Rot. Bonds3

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone (PubChem CID 2500167) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
PubChem CID2500167
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nc2c(C)cccc12
InChIInChI=1S/C20H26N2OS/c1-13-8-14(2)11-22(10-13)19(23)12-24-18-9-16(4)17-7-5-6-15(3)20(17)21-18/h5-7,9,13-14H,8,10-12H2,1-4H3/t13-,14+
InChIKeyINENCTFBNSBGKU-OKILXGFUSA-N
XLogP4.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 2556642
3-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-oxazolidin-2-one
CID 8883016
1-[2-(4-methyl-8-propan-2-ylquinolin-2-yl)sulfanylacetyl]piperidine-4-carboxamide
CID 25349077
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7363859
2-ethylsulfanyl-4,8-dimethylquinoline
CID 39774365
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 39757967
4-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 2551876
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
CID 41188730
1-piperidin-1-yl-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
CID 860360
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6599741
2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17432104
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone (CID 2500167) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone is Cc1cc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nc2c(C)cccc12.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is INENCTFBNSBGKU-OKILXGFUSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-13-8-14(2)11-22(10-13)19(23)12-24-18-9-16(4)17-7-5-6-15(3)20(17)21-18/h5-7,9,13-14H,8,10-12H2,1-4H3/t13-,14+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone has a molecular weight of 342.51 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 2500167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).