1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one

C21H24N2O2S — CID 110802741

IUPAC1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCSc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-26-19-10-8-18(9-11-19)21(25)23-15-13-22(14-16-23)20(24)12-7-17-5-3-2-4-6-17/h2-6,8-11H,7,12-16H2,1H3
InChIKeyWBFMSHKQYMCQRE-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.33
Rot. Bonds5

About 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one

1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 110802741) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID110802741
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCSc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-26-19-10-8-18(9-11-19)21(25)23-15-13-22(14-16-23)20(24)12-7-17-5-3-2-4-6-17/h2-6,8-11H,7,12-16H2,1H3
InChIKeyWBFMSHKQYMCQRE-UHFFFAOYSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801344
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866719
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 110802741) is 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one is CSc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is WBFMSHKQYMCQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-26-19-10-8-18(9-11-19)21(25)23-15-13-22(14-16-23)20(24)12-7-17-5-3-2-4-6-17/h2-6,8-11H,7,12-16H2,1H3.
What are the key properties of 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 368.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 110802741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).