1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione

C20H24N2O3S — CID 25162737

IUPAC1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)c(C)s1
InChIInChI=1S/C20H24N2O3S/c1-14-13-16(15(2)26-14)18(23)7-8-20(25)22-11-9-21(10-12-22)17-5-3-4-6-19(17)24/h3-6,13,24H,7-12H2,1-2H3
InChIKeyYLEAPVSGSJNJEO-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.38
Rot. Bonds5

About 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione

1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 25162737) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID25162737
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)c(C)s1
InChIInChI=1S/C20H24N2O3S/c1-14-13-16(15(2)26-14)18(23)7-8-20(25)22-11-9-21(10-12-22)17-5-3-4-6-19(17)24/h3-6,13,24H,7-12H2,1-2H3
InChIKeyYLEAPVSGSJNJEO-UHFFFAOYSA-N
XLogP3.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

N-(2-hydroxy-4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 2688116
N-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 9495522
(5,6-Dihydro-4H-cyclopenta[b]thiophen-2-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 2566372
1-(2,5-Dimethylthiophen-3-yl)-3-(4-(2-methoxyphenyl)piperazin-1-yl)propan-1-one
CID 9822025
1-(Benzo[b]thiophen-3-yl)-3-(4-(2-hydroxyphenyl)piperazin-1-yl)propan-1-one
CID 10546879
5-(3-(Dimethylamino)phenyl)-N-(3-hydroxybenzyl)-N-methylthiophene-2-carboxamide
CID 56934326
5-(3-hydroxyphenyl)-N-methyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 60196811
1-(2,5-Dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 2559384
1-(2,5-Dimethylthiophen-3-yl)-3-(4-(2-hydroxyphenyl)piperazin-1-yl)propan-1-one
CID 10831313
1-[4-(2-Hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 24980943
N-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155526424
N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155550445

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione (CID 25162737) is 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is YLEAPVSGSJNJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-13-16(15(2)26-14)18(23)7-8-20(25)22-11-9-21(10-12-22)17-5-3-4-6-19(17)24/h3-6,13,24H,7-12H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 372.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 25162737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).