1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione

C22H26N2O2S — CID 35678899

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2ccsc2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O2S/c25-21(20-5-4-18-2-1-3-19(18)14-20)6-7-22(26)24-11-9-23(10-12-24)15-17-8-13-27-16-17/h4-5,8,13-14,16H,1-3,6-7,9-12,15H2
InChIKeyALIPOTDGURCNAA-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.54
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 35678899) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
PubChem CID35678899
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2ccsc2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O2S/c25-21(20-5-4-18-2-1-3-19(18)14-20)6-7-22(26)24-11-9-23(10-12-24)15-17-8-13-27-16-17/h4-5,8,13-14,16H,1-3,6-7,9-12,15H2
InChIKeyALIPOTDGURCNAA-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 30712085
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180941
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55521152
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-[2-[4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55821153
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 51176792
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione (CID 35678899) is 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(Cc2ccsc2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is ALIPOTDGURCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-21(20-5-4-18-2-1-3-19(18)14-20)6-7-22(26)24-11-9-23(10-12-24)15-17-8-13-27-16-17/h4-5,8,13-14,16H,1-3,6-7,9-12,15H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 382.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 35678899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).