1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone

C16H23ClN2OS — CID 70736727

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2OS/c1-2-11-21-13-16(20)19-9-7-18(8-10-19)12-14-3-5-15(17)6-4-14/h3-6H,2,7-13H2,1H3
InChIKeyZDPQCKUPNDQBCV-UHFFFAOYSA-N
MW326.89 g/mol
LogP3.13
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone (PubChem CID 70736727) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
PubChem CID70736727
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2OS/c1-2-11-21-13-16(20)19-9-7-18(8-10-19)12-14-3-5-15(17)6-4-14/h3-6H,2,7-13H2,1H3
InChIKeyZDPQCKUPNDQBCV-UHFFFAOYSA-N
XLogP3.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55685393
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699
N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113104308
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone (CID 70736727) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone is CCCSCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone?
The InChIKey is ZDPQCKUPNDQBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-2-11-21-13-16(20)19-9-7-18(8-10-19)12-14-3-5-15(17)6-4-14/h3-6H,2,7-13H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone has a molecular weight of 326.89 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone is sourced from PubChem (CID 70736727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).