1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

C16H33Cl2N3O2S — CID 119942038

IUPAC1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCCOCCN1CCN(C(=O)CC2CSCCN2)CC1CC.Cl.Cl
InChIInChI=1S/C16H31N3O2S.2ClH/c1-3-15-12-19(7-6-18(15)8-9-21-4-2)16(20)11-14-13-22-10-5-17-14;;/h14-15,17H,3-13H2,1-2H3;2*1H
InChIKeyPWDTUGZDMQUGMV-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.88
Rot. Bonds7

About 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119942038) has the molecular formula C16H33Cl2N3O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119942038
Molecular FormulaC16H33Cl2N3O2S
Molecular Weight402.43 g/mol
Exact Mass401.17
IUPAC Name1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCCOCCN1CCN(C(=O)CC2CSCCN2)CC1CC.Cl.Cl
InChIInChI=1S/C16H31N3O2S.2ClH/c1-3-15-12-19(7-6-18(15)8-9-21-4-2)16(20)11-14-13-22-10-5-17-14;;/h14-15,17H,3-13H2,1-2H3;2*1H
InChIKeyPWDTUGZDMQUGMV-UHFFFAOYSA-N
XLogP1.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride 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

1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704580
2-(cyclopropylmethylamino)-1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethanone;dihydrochloride
CID 119880457
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119939216
1-(3,4-dimethylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421505
1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119942030
(1-aminocyclopropyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone
CID 119880418
1-(2-methylthiomorpholin-4-yl)-2-thiomorpholin-3-ylethanone
CID 115746768
1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941033
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119880491
1-(4-ethoxypiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420291
(1-aminocyclopentyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
CID 119880445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119942038) is 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is CCOCCN1CCN(C(=O)CC2CSCCN2)CC1CC.Cl.Cl.
What is the InChIKey of 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is PWDTUGZDMQUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S.2ClH/c1-3-15-12-19(7-6-18(15)8-9-21-4-2)16(20)11-14-13-22-10-5-17-14;;/h14-15,17H,3-13H2,1-2H3;2*1H.
What are the key properties of 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 402.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119942038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).