1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone

C18H21N3OS — CID 167219049

IUPAC1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCSc1cccc(-c2ccc(N3CCN(C(C)=O)CC3)nc2)c1
InChIInChI=1S/C18H21N3OS/c1-14(22)20-8-10-21(11-9-20)18-7-6-16(13-19-18)15-4-3-5-17(12-15)23-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyUEQCUVYJUDAXSQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.14
Rot. Bonds3

About 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 167219049) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID167219049
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCSc1cccc(-c2ccc(N3CCN(C(C)=O)CC3)nc2)c1
InChIInChI=1S/C18H21N3OS/c1-14(22)20-8-10-21(11-9-20)18-7-6-16(13-19-18)15-4-3-5-17(12-15)23-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyUEQCUVYJUDAXSQ-UHFFFAOYSA-N
XLogP3.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-phenyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 68644218
2,2-dimethyl-1-[4-[5-(3-propan-2-ylphenyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 165380517
4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 118108439
3-[6-(azepan-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 53150002
1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane
CID 164553749
N,N-dimethyl-3-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 58006679
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594
1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 102545701
1-[4-[5-[(R)-amino(phenyl)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 124503003
6-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 109155130
6-(4-acetylpiperazin-1-yl)-N-(2,6-dichlorophenyl)pyridine-3-carboxamide
CID 109155174

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 167219049) is 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone is CSc1cccc(-c2ccc(N3CCN(C(C)=O)CC3)nc2)c1.
What is the InChIKey of 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is UEQCUVYJUDAXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14(22)20-8-10-21(11-9-20)18-7-6-16(13-19-18)15-4-3-5-17(12-15)23-2/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 327.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167219049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).