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

C21H26N2O3S — CID 2559384

IUPAC1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-14-19(16(2)27-15)20(24)8-9-21(25)23-12-10-22(11-13-23)17-4-6-18(26-3)7-5-17/h4-7,14H,8-13H2,1-3H3
InChIKeyDFWIXYXJHAAACV-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.69
Rot. Bonds6

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

1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 2559384) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID2559384
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-14-19(16(2)27-15)20(24)8-9-21(25)23-12-10-22(11-13-23)17-4-6-18(26-3)7-5-17/h4-7,14H,8-13H2,1-3H3
InChIKeyDFWIXYXJHAAACV-UHFFFAOYSA-N
XLogP3.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 16193817
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
3-{1-[(5-Acetylthiophen-2-Yl)carbonyl]piperidin-4-Yl}-N-(3-Methoxyphenyl)propanamide
CID 24790658
(4-phenylpiperazin-1-yl)-(4H-thieno[3,2-c]chromen-2-yl)methanone
CID 7411867
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 946539
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-thiophen-3-ylacetamide
CID 9438703
N-(4-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}phenyl)thiophene-2-sulfonamide
CID 6621172
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10473483
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10809188
(5,6-Dihydro-4H-cyclopenta[b]thiophen-2-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 2566372

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (CID 2559384) is 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is COc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is DFWIXYXJHAAACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-14-19(16(2)27-15)20(24)8-9-21(25)23-12-10-22(11-13-23)17-4-6-18(26-3)7-5-17/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
1-(2,5-dimethylthiophen-3-yl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 386.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 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-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 2559384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).