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

C18H22N4O3S — CID 108729587

IUPAC1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C18H22N4O3S/c1-13-19-20-18(26-13)22-11-9-21(10-12-22)17(24)8-7-15(23)14-5-3-4-6-16(14)25-2/h3-6H,7-12H2,1-2H3
InChIKeyCQGNGXVKVGTTEZ-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.17
Rot. Bonds6

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

1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 108729587) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID108729587
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C18H22N4O3S/c1-13-19-20-18(26-13)22-11-9-21(10-12-22)17(24)8-7-15(23)14-5-3-4-6-16(14)25-2/h3-6H,7-12H2,1-2H3
InChIKeyCQGNGXVKVGTTEZ-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 108729726
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 18139006
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729503
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108729757
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346788
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220
4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753352
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione (CID 108729587) is 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)N1CCN(c2nnc(C)s2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is CQGNGXVKVGTTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13-19-20-18(26-13)22-11-9-21(10-12-22)17(24)8-7-15(23)14-5-3-4-6-16(14)25-2/h3-6H,7-12H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 374.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 108729587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).