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

C23H32N2O4S — CID 55631701

IUPAC1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CCN(C(=O)CC3CCCC3)CC2)s1
InChIInChI=1S/C23H32N2O4S/c1-17-6-10-21(30-17)20(27)9-7-19(26)8-11-22(28)24-12-14-25(15-13-24)23(29)16-18-4-2-3-5-18/h6,10,18H,2-5,7-9,11-16H2,1H3
InChIKeyQMUGWLQKWUQGNB-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.62
Rot. Bonds9

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

1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (PubChem CID 55631701) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.

Molecular Properties

Compound Name1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
PubChem CID55631701
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CCN(C(=O)CC3CCCC3)CC2)s1
InChIInChI=1S/C23H32N2O4S/c1-17-6-10-21(30-17)20(27)9-7-19(26)8-11-22(28)24-12-14-25(15-13-24)23(29)16-18-4-2-3-5-18/h6,10,18H,2-5,7-9,11-16H2,1H3
InChIKeyQMUGWLQKWUQGNB-UHFFFAOYSA-N
XLogP3.62
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55601572
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
2-cyclohexyl-1-(5-methylthiophen-2-yl)ethanone
CID 43160755
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-(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-[4-(furan-3-carbonyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 32532204
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-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689729
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
N-cyclohexyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18108619

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The IUPAC name of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (CID 55631701) is 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.
What is the SMILES notation for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The canonical SMILES for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is Cc1ccc(C(=O)CCC(=O)CCC(=O)N2CCN(C(=O)CC3CCCC3)CC2)s1.
What is the InChIKey of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The InChIKey is QMUGWLQKWUQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-17-6-10-21(30-17)20(27)9-7-19(26)8-11-22(28)24-12-14-25(15-13-24)23(29)16-18-4-2-3-5-18/h6,10,18H,2-5,7-9,11-16H2,1H3.
What are the key properties of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione has a molecular weight of 432.59 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is sourced from PubChem (CID 55631701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).