1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one

C21H23ClN2O2S — CID 78882190

IUPAC1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O2S/c1-16(27-19-5-3-2-4-6-19)21(26)24-13-11-23(12-14-24)20(25)15-17-7-9-18(22)10-8-17/h2-10,16H,11-15H2,1H3
InChIKeyUTZQRBHIMXUTEU-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one

1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one (PubChem CID 78882190) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one
PubChem CID78882190
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O2S/c1-16(27-19-5-3-2-4-6-19)21(26)24-13-11-23(12-14-24)20(25)15-17-7-9-18(22)10-8-17/h2-10,16H,11-15H2,1H3
InChIKeyUTZQRBHIMXUTEU-UHFFFAOYSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46550455
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
CID 64929530
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one (CID 78882190) is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one is CC(Sc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The InChIKey is UTZQRBHIMXUTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-16(27-19-5-3-2-4-6-19)21(26)24-13-11-23(12-14-24)20(25)15-17-7-9-18(22)10-8-17/h2-10,16H,11-15H2,1H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one has a molecular weight of 402.95 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 78882190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).