2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone

C19H28N2O4S2 — CID 55461209

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(CN2CCN(C(=O)CSC3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C19H28N2O4S2/c1-2-25-17-5-3-16(4-6-17)13-20-8-10-21(11-9-20)19(22)14-26-18-7-12-27(23,24)15-18/h3-6,18H,2,7-15H2,1H3
InChIKeyGKSSGBLEUSVXOX-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.65
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone

2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 55461209) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID55461209
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(CN2CCN(C(=O)CSC3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C19H28N2O4S2/c1-2-25-17-5-3-16(4-6-17)13-20-8-10-21(11-9-20)19(22)14-26-18-7-12-27(23,24)15-18/h3-6,18H,2,7-15H2,1H3
InChIKeyGKSSGBLEUSVXOX-UHFFFAOYSA-N
XLogP1.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 9324387
2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 55599995
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077328
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
CID 136542621
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110743455
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 112803904
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 55461209) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone is CCOc1ccc(CN2CCN(C(=O)CSC3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is GKSSGBLEUSVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-2-25-17-5-3-16(4-6-17)13-20-8-10-21(11-9-20)19(22)14-26-18-7-12-27(23,24)15-18/h3-6,18H,2,7-15H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 412.58 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55461209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).