1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone

C18H26N2OS — CID 110854215

IUPAC1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CC3CCSCC3)CC2)c1
InChIInChI=1S/C18H26N2OS/c1-15-3-2-4-17(13-15)19-7-9-20(10-8-19)18(21)14-16-5-11-22-12-6-16/h2-4,13,16H,5-12,14H2,1H3
InChIKeyZJWNEIFOLIXVGV-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.18
Rot. Bonds3

About 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone

1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone (PubChem CID 110854215) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone
PubChem CID110854215
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CC3CCSCC3)CC2)c1
InChIInChI=1S/C18H26N2OS/c1-15-3-2-4-17(13-15)19-7-9-20(10-8-19)18(21)14-16-5-11-22-12-6-16/h2-4,13,16H,5-12,14H2,1H3
InChIKeyZJWNEIFOLIXVGV-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 110854887
N-cyclohexyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159467
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427
2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004007
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 110838938

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone (CID 110854215) is 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone is Cc1cccc(N2CCN(C(=O)CC3CCSCC3)CC2)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone?
The InChIKey is ZJWNEIFOLIXVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-15-3-2-4-17(13-15)19-7-9-20(10-8-19)18(21)14-16-5-11-22-12-6-16/h2-4,13,16H,5-12,14H2,1H3.
What are the key properties of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone?
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone has a molecular weight of 318.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone is sourced from PubChem (CID 110854215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).