2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one

C18H26N2O2S — CID 134021519

IUPAC2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccccc1SCC(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H26N2O2S/c1-14-7-5-6-8-15(14)23-13-16(21)19-9-11-20(12-10-19)17(22)18(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyYONIYIYASPEHFI-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.80
Rot. Bonds3

About 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one (PubChem CID 134021519) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
PubChem CID134021519
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccccc1SCC(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H26N2O2S/c1-14-7-5-6-8-15(14)23-13-16(21)19-9-11-20(12-10-19)17(22)18(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyYONIYIYASPEHFI-UHFFFAOYSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
CID 43521252
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118770415
8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 50980812
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one (CID 134021519) is 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one is Cc1ccccc1SCC(=O)N1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one?
The InChIKey is YONIYIYASPEHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14-7-5-6-8-15(14)23-13-16(21)19-9-11-20(12-10-19)17(22)18(2,3)4/h5-8H,9-13H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one has a molecular weight of 334.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 134021519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).