2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

C19H23N3OS — CID 9254790

IUPAC2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ccncc3)CC2)cc1C
InChIInChI=1S/C19H23N3OS/c1-15-3-4-18(13-16(15)2)24-14-19(23)22-11-9-21(10-12-22)17-5-7-20-8-6-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBCEOXHOFXKBYNC-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.14
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (PubChem CID 9254790) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
PubChem CID9254790
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ccncc3)CC2)cc1C
InChIInChI=1S/C19H23N3OS/c1-15-3-4-18(13-16(15)2)24-14-19(23)22-11-9-21(10-12-22)17-5-7-20-8-6-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBCEOXHOFXKBYNC-UHFFFAOYSA-N
XLogP3.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 18456364
3,4-dimethyl-N-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]benzamide
CID 9254212
2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 86924832
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 17479365
1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53001255
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255143
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (CID 9254790) is 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is Cc1ccc(SCC(=O)N2CCN(c3ccncc3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is BCEOXHOFXKBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-15-3-4-18(13-16(15)2)24-14-19(23)22-11-9-21(10-12-22)17-5-7-20-8-6-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 341.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9254790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).