2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

C21H26N2OS — CID 112832436

IUPAC2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)C(C)SCc2ccccc2)CC1
InChIInChI=1S/C21H26N2OS/c1-17-8-6-7-11-20(17)22-12-14-23(15-13-22)21(24)18(2)25-16-19-9-4-3-5-10-19/h3-11,18H,12-16H2,1-2H3
InChIKeySMMNJUAYXNCCQZ-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.97
Rot. Bonds5

About 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 112832436) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID112832436
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)C(C)SCc2ccccc2)CC1
InChIInChI=1S/C21H26N2OS/c1-17-8-6-7-11-20(17)22-12-14-23(15-13-22)21(24)18(2)25-16-19-9-4-3-5-10-19/h3-11,18H,12-16H2,1-2H3
InChIKeySMMNJUAYXNCCQZ-UHFFFAOYSA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51959190
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
3-(ethylamino)-2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62838032
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55770764
5-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]hexane-1,4-dione
CID 121449060
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 51958561

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (CID 112832436) is 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is Cc1ccccc1N1CCN(C(=O)C(C)SCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is SMMNJUAYXNCCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-17-8-6-7-11-20(17)22-12-14-23(15-13-22)21(24)18(2)25-16-19-9-4-3-5-10-19/h3-11,18H,12-16H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 354.52 g/mol, XLogP of 3.97, 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-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 112832436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).