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

C21H26N2OS — CID 4631912

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C21H26N2OS/c1-4-25-20-11-6-5-9-18(20)21(24)23-14-12-22(13-15-23)19-10-7-8-16(2)17(19)3/h5-11H,4,12-15H2,1-3H3
InChIKeyDQCMTFMZTQZDBZ-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.38
Rot. Bonds4

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

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (PubChem CID 4631912) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
PubChem CID4631912
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C21H26N2OS/c1-4-25-20-11-6-5-9-18(20)21(24)23-14-12-22(13-15-23)19-10-7-8-16(2)17(19)3/h5-11H,4,12-15H2,1-3H3
InChIKeyDQCMTFMZTQZDBZ-UHFFFAOYSA-N
XLogP4.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 112791474
2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 9153194
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
(2-anilinophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259352
N-cyclohexyl-N-methyl-2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 112766370
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 110695733
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 2932834
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-3-yl)methanone
CID 110681721
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 7578593

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (CID 4631912) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is CCSc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The InChIKey is DQCMTFMZTQZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-4-25-20-11-6-5-9-18(20)21(24)23-14-12-22(13-15-23)19-10-7-8-16(2)17(19)3/h5-11H,4,12-15H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone has a molecular weight of 354.52 g/mol, XLogP of 4.38, 4 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]-(2-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 4631912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).