2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride

C19H25ClN2O2S2 — CID 71782988

IUPAC2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CSCc1ccccc1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C19H24N2O2S2.ClH/c22-17(18-7-4-12-25-18)13-20-8-10-21(11-9-20)19(23)15-24-14-16-5-2-1-3-6-16;/h1-7,12,17,22H,8-11,13-15H2;1H
InChIKeyHHUJZISTJWILEU-UHFFFAOYSA-N
MW413.01 g/mol
LogP3.28
Rot. Bonds7

About 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride

2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 71782988) has the molecular formula C19H25ClN2O2S2 and a molecular weight of 413.01 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID71782988
Molecular FormulaC19H25ClN2O2S2
Molecular Weight413.01 g/mol
Exact Mass412.10
IUPAC Name2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CSCc1ccccc1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C19H24N2O2S2.ClH/c22-17(18-7-4-12-25-18)13-20-8-10-21(11-9-20)19(23)15-24-14-16-5-2-1-3-6-16;/h1-7,12,17,22H,8-11,13-15H2;1H
InChIKeyHHUJZISTJWILEU-UHFFFAOYSA-N
XLogP3.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.01
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 71782994
(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782979
1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 94658873
2-cyclopentyl-1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]ethanone
CID 94658858
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90603324
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90603435
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603326
2-(benzimidazol-1-yl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603321
2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679
2-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]acetamide
CID 97039057
2-pyrrolidin-1-yl-1-thiophen-2-ylethanol
CID 55212055
2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603399

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride (CID 71782988) is 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CSCc1ccccc1)N1CCN(CC(O)c2cccs2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is HHUJZISTJWILEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2.ClH/c22-17(18-7-4-12-25-18)13-20-8-10-21(11-9-20)19(23)15-24-14-16-5-2-1-3-6-16;/h1-7,12,17,22H,8-11,13-15H2;1H.
What are the key properties of 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 413.01 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 71782988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).