[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone

C17H24N2OS — CID 110854393

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCS3)CC2)c1C
InChIInChI=1S/C17H24N2OS/c1-13-5-3-6-15(14(13)2)18-8-10-19(11-9-18)17(20)16-7-4-12-21-16/h3,5-6,16H,4,7-12H2,1-2H3
InChIKeySZSNJSKTIFTTCD-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.85
Rot. Bonds2

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone (PubChem CID 110854393) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
PubChem CID110854393
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCS3)CC2)c1C
InChIInChI=1S/C17H24N2OS/c1-13-5-3-6-15(14(13)2)18-8-10-19(11-9-18)17(20)16-7-4-12-21-16/h3,5-6,16H,4,7-12H2,1-2H3
InChIKeySZSNJSKTIFTTCD-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 3117541
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110754503
[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 125443903
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 20911317
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
4-(2,3-dimethylphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 1305709

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone (CID 110854393) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone is Cc1cccc(N2CCN(C(=O)C3CCCS3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone?
The InChIKey is SZSNJSKTIFTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13-5-3-6-15(14(13)2)18-8-10-19(11-9-18)17(20)16-7-4-12-21-16/h3,5-6,16H,4,7-12H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone has a molecular weight of 304.46 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 110854393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).