2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one

C17H24N2O2S — CID 51107986

IUPAC2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
SMILESCCC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-16(20)18-9-11-19(12-10-18)17(21)14(2)22-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyCQJYRZKHYAHWCK-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.39
Rot. Bonds5

About 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one

2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one (PubChem CID 51107986) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
PubChem CID51107986
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
SMILESCCC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-16(20)18-9-11-19(12-10-18)17(21)14(2)22-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyCQJYRZKHYAHWCK-UHFFFAOYSA-N
XLogP2.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55770764
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51959190
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974651
1-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propan-1-one
CID 110399548
4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 51958561
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one (CID 51107986) is 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one is CCC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one?
The InChIKey is CQJYRZKHYAHWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-16(20)18-9-11-19(12-10-18)17(21)14(2)22-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one?
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one has a molecular weight of 320.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 51107986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).