1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C21H28N2O2S2 — CID 90603324

IUPAC1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-16(2)27-18-7-5-17(6-8-18)14-21(25)23-11-9-22(10-12-23)15-19(24)20-4-3-13-26-20/h3-8,13,16,19,24H,9-12,14-15H2,1-2H3
InChIKeyYKPLALBUNFJRLH-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.67
Rot. Bonds7

About 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 90603324) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID90603324
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-16(2)27-18-7-5-17(6-8-18)14-21(25)23-11-9-22(10-12-23)15-19(24)20-4-3-13-26-20/h3-8,13,16,19,24H,9-12,14-15H2,1-2H3
InChIKeyYKPLALBUNFJRLH-UHFFFAOYSA-N
XLogP3.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone with MolForge

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Related Compounds

1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 94658873
2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632808
2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782988
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90603435
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 71782994
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one
CID 90603359
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
2-cyclopentyl-1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]ethanone
CID 94658858
2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110801924
ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809130
2-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]acetamide
CID 97039057

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 90603324) is 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)cc1.
What is the InChIKey of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is YKPLALBUNFJRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-16(2)27-18-7-5-17(6-8-18)14-21(25)23-11-9-22(10-12-23)15-19(24)20-4-3-13-26-20/h3-8,13,16,19,24H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 404.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 90603324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).