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

C23H33N3O3S2 — CID 55717889

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCN1CCN(C(=O)C2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)CC1
InChIInChI=1S/C23H33N3O3S2/c1-24-11-13-26(14-12-24)22(28)18-7-9-25(10-8-18)21(27)17-29-20-5-3-19(4-6-20)23-30-15-2-16-31-23/h3-6,18,23H,2,7-17H2,1H3
InChIKeyXTAVUTIEPHRMOX-UHFFFAOYSA-N
MW463.67 g/mol
LogP2.95
Rot. Bonds5

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

2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55717889) has the molecular formula C23H33N3O3S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID55717889
Molecular FormulaC23H33N3O3S2
Molecular Weight463.67 g/mol
Exact Mass463.20
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCN1CCN(C(=O)C2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)CC1
InChIInChI=1S/C23H33N3O3S2/c1-24-11-13-26(14-12-24)22(28)18-7-9-25(10-8-18)21(27)17-29-20-5-3-19(4-6-20)23-30-15-2-16-31-23/h3-6,18,23H,2,7-17H2,1H3
InChIKeyXTAVUTIEPHRMOX-UHFFFAOYSA-N
XLogP2.95
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55950074
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-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 51126149
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-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55867248
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119371261
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 60579640

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone (CID 55717889) is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone is CN1CCN(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-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is XTAVUTIEPHRMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S2/c1-24-11-13-26(14-12-24)22(28)18-7-9-25(10-8-18)21(27)17-29-20-5-3-19(4-6-20)23-30-15-2-16-31-23/h3-6,18,23H,2,7-17H2,1H3.
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone?
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 463.67 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55717889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).