2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone

C20H25N2O2S3+ — CID 9181685

IUPAC2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccc(C2SCCS2)cc1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C20H24N2O2S3/c23-19(22-8-6-21(7-9-22)13-16-5-10-25-15-16)14-24-18-3-1-17(2-4-18)20-26-11-12-27-20/h1-5,10,15,20H,6-9,11-14H2/p+1
InChIKeyIDDIEVQPLOHAAU-UHFFFAOYSA-O
MW421.63 g/mol
LogP2.53
Rot. Bonds6

About 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9181685) has the molecular formula C20H25N2O2S3+ and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9181685
Molecular FormulaC20H25N2O2S3+
Molecular Weight421.63 g/mol
Exact Mass421.11
IUPAC Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccc(C2SCCS2)cc1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C20H24N2O2S3/c23-19(22-8-6-21(7-9-22)13-16-5-10-25-15-16)14-24-18-3-1-17(2-4-18)20-26-11-12-27-20/h1-5,10,15,20H,6-9,11-14H2/p+1
InChIKeyIDDIEVQPLOHAAU-UHFFFAOYSA-O
XLogP2.53
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9180755
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-(methylamino)piperidin-1-yl]ethanone
CID 119560442
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717889
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55867248
2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7344637
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180661
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-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 51126149

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9181685) is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(COc1ccc(C2SCCS2)cc1)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is IDDIEVQPLOHAAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O2S3/c23-19(22-8-6-21(7-9-22)13-16-5-10-25-15-16)14-24-18-3-1-17(2-4-18)20-26-11-12-27-20/h1-5,10,15,20H,6-9,11-14H2/p+1.
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 421.63 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9181685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).