1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione

C24H28N2O4S — CID 55601572

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCC(=O)CCC(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C24H28N2O4S/c1-17-3-11-23(31-17)22(29)10-8-21(28)9-12-24(30)26-15-13-25(14-16-26)20-6-4-19(5-7-20)18(2)27/h3-7,11H,8-10,12-16H2,1-2H3
InChIKeyQKSHMMGAFRLBCK-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.92
Rot. Bonds9

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione

1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (PubChem CID 55601572) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
PubChem CID55601572
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCC(=O)CCC(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C24H28N2O4S/c1-17-3-11-23(31-17)22(29)10-8-21(28)9-12-24(30)26-15-13-25(14-16-26)20-6-4-19(5-7-20)18(2)27/h3-7,11H,8-10,12-16H2,1-2H3
InChIKeyQKSHMMGAFRLBCK-UHFFFAOYSA-N
XLogP3.92
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione with MolForge

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Related Compounds

1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
1-[4-(furan-3-carbonyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 32532204
1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione
CID 9117256
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 43072294
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 46438388
1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
CID 82124402
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
CID 26959832
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (CID 55601572) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is CC(=O)c1ccc(N2CCN(C(=O)CCC(=O)CCC(=O)c3ccc(C)s3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The InChIKey is QKSHMMGAFRLBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17-3-11-23(31-17)22(29)10-8-21(28)9-12-24(30)26-15-13-25(14-16-26)20-6-4-19(5-7-20)18(2)27/h3-7,11H,8-10,12-16H2,1-2H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione has a molecular weight of 440.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is sourced from PubChem (CID 55601572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).