1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol

C21H23ClN2OS — CID 44603504

IUPAC1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol
SMILESOC(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H23ClN2OS/c22-17-7-5-16(6-8-17)13-23-9-11-24(12-10-23)14-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15,20,25H,9-14H2
InChIKeyXFQUVOMAAQZCPY-UHFFFAOYSA-N
MW386.95 g/mol
LogP4.41
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol

1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol (PubChem CID 44603504) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol
PubChem CID44603504
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol
SMILESOC(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H23ClN2OS/c22-17-7-5-16(6-8-17)13-23-9-11-24(12-10-23)14-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15,20,25H,9-14H2
InChIKeyXFQUVOMAAQZCPY-UHFFFAOYSA-N
XLogP4.41
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-2-piperazin-1-ylethanol;hydrochloride
CID 67083410
1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea
CID 100727077
2-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 111421571
(1S)-1-(2-fluorophenyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanol
CID 34187761
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
CID 30637791
3-(4-benzylpiperazin-1-yl)-1-(6-methoxy-1-benzothiophen-3-yl)propan-1-ol
CID 44602870
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-(1-benzothiophen-3-yl)-3-hydroxypropanal
CID 114795243
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-(4-chlorophenoxy)acetamide
CID 100724869

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol (CID 44603504) is 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol is OC(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol?
The InChIKey is XFQUVOMAAQZCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c22-17-7-5-16(6-8-17)13-23-9-11-24(12-10-23)14-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15,20,25H,9-14H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol?
1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol has a molecular weight of 386.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 44603504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).