2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone

C24H34N2O3S2 — CID 55950074

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)CC1
InChIInChI=1S/C24H34N2O3S2/c1-18-7-11-26(12-8-18)23(28)19-9-13-25(14-10-19)22(27)17-29-21-5-3-20(4-6-21)24-30-15-2-16-31-24/h3-6,18-19,24H,2,7-17H2,1H3
InChIKeyITJLZYOZDYILPW-UHFFFAOYSA-N
MW462.68 g/mol
LogP4.43
Rot. Bonds5

About 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone

2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55950074) has the molecular formula C24H34N2O3S2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID55950074
Molecular FormulaC24H34N2O3S2
Molecular Weight462.68 g/mol
Exact Mass462.20
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)CC1
InChIInChI=1S/C24H34N2O3S2/c1-18-7-11-26(12-8-18)23(28)19-9-13-25(14-10-19)22(27)17-29-21-5-3-20(4-6-21)24-30-15-2-16-31-24/h3-6,18-19,24H,2,7-17H2,1H3
InChIKeyITJLZYOZDYILPW-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone 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-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717889
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560442
1-(4-aminopiperidin-1-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]ethanone
CID 119373508
2-(4-ethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026639
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
CID 63622570
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 51126149
(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119371261
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55867248
4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone (CID 55950074) is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone is CC1CCN(C(=O)C2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)CC1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is ITJLZYOZDYILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S2/c1-18-7-11-26(12-8-18)23(28)19-9-13-25(14-10-19)22(27)17-29-21-5-3-20(4-6-21)24-30-15-2-16-31-24/h3-6,18-19,24H,2,7-17H2,1H3.
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 462.68 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55950074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).