1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine

C21H23ClN2S — CID 59382000

IUPAC1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine
SMILESCC(c1ccccc1)N1CCN(Cc2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H23ClN2S/c1-16(17-5-3-2-4-6-17)24-11-9-23(10-12-24)14-18-15-25-21-8-7-19(22)13-20(18)21/h2-8,13,15-16H,9-12,14H2,1H3
InChIKeyJFKKMLCNJAVZQD-UHFFFAOYSA-N
MW370.95 g/mol
LogP5.43
Rot. Bonds4

About 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine

1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine (PubChem CID 59382000) has the molecular formula C21H23ClN2S and a molecular weight of 370.95 g/mol. Its IUPAC name is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine.

Molecular Properties

Compound Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine
PubChem CID59382000
Molecular FormulaC21H23ClN2S
Molecular Weight370.95 g/mol
Exact Mass370.13
IUPAC Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine
SMILESCC(c1ccccc1)N1CCN(Cc2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H23ClN2S/c1-16(17-5-3-2-4-6-17)24-11-9-23(10-12-24)14-18-15-25-21-8-7-19(22)13-20(18)21/h2-8,13,15-16H,9-12,14H2,1H3
InChIKeyJFKKMLCNJAVZQD-UHFFFAOYSA-N
XLogP5.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.95
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine 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-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-methyl-2,3-dihydroindole
CID 141125701
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine
CID 59382116
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
CID 134380011
1-(naphthalen-2-ylmethyl)-4-(1-phenylethyl)piperazine
CID 44768073
1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-4-methylpiperazine
CID 117174687
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844
1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
CID 117185053
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
CID 30637791
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine?
The IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine (CID 59382000) is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine.
What is the SMILES notation for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine?
The canonical SMILES for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine is CC(c1ccccc1)N1CCN(Cc2csc3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine?
The InChIKey is JFKKMLCNJAVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2S/c1-16(17-5-3-2-4-6-17)24-11-9-23(10-12-24)14-18-15-25-21-8-7-19(22)13-20(18)21/h2-8,13,15-16H,9-12,14H2,1H3.
What are the key properties of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine?
1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine has a molecular weight of 370.95 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine is sourced from PubChem (CID 59382000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).