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

C24H26N4O3S — CID 30712085

IUPAC1-(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
SMILESO=C(CCC(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H26N4O3S/c29-21(19-5-4-17-2-1-3-18(17)14-19)6-7-23(30)28-11-9-27(10-12-28)15-22-25-24(26-31-22)20-8-13-32-16-20/h4-5,8,13-14,16H,1-3,6-7,9-12,15H2
InChIKeyGKDPXQQMUKWJNF-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.59
Rot. Bonds7

About 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

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 (PubChem CID 30712085) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID30712085
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-(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
SMILESO=C(CCC(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H26N4O3S/c29-21(19-5-4-17-2-1-3-18(17)14-19)6-7-23(30)28-11-9-27(10-12-28)15-22-25-24(26-31-22)20-8-13-32-16-20/h4-5,8,13-14,16H,1-3,6-7,9-12,15H2
InChIKeyGKDPXQQMUKWJNF-UHFFFAOYSA-N
XLogP3.59
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 55506793
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 24611543
(3-fluoro-4-methylphenyl)-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 38220318
[(1S,2R)-2-methylcyclopropyl]-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 38219276
2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanol
CID 47010444
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9087195
1-thiomorpholin-4-yl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 56813515
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121593
1-(2,5-dimethylthiophen-3-yl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 24611555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 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?
The InChIKey is GKDPXQQMUKWJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c29-21(19-5-4-17-2-1-3-18(17)14-19)6-7-23(30)28-11-9-27(10-12-28)15-22-25-24(26-31-22)20-8-13-32-16-20/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-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione?
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 has a molecular weight of 450.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 30712085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).