2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

C24H28N4O3S — CID 5161595

IUPAC2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(Cc4cccc(OC)c4)ns3)CC2C)cc1
InChIInChI=1S/C24H28N4O3S/c1-17-16-27(11-12-28(17)23(29)15-18-7-9-20(30-2)10-8-18)24-25-22(26-32-24)14-19-5-4-6-21(13-19)31-3/h4-10,13,17H,11-12,14-16H2,1-3H3
InChIKeyJFXDFAXBQDFBFN-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.43
Rot. Bonds7

About 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 5161595) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID5161595
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(Cc4cccc(OC)c4)ns3)CC2C)cc1
InChIInChI=1S/C24H28N4O3S/c1-17-16-27(11-12-28(17)23(29)15-18-7-9-20(30-2)10-8-18)24-25-22(26-32-24)14-19-5-4-6-21(13-19)31-3/h4-10,13,17H,11-12,14-16H2,1-3H3
InChIKeyJFXDFAXBQDFBFN-UHFFFAOYSA-N
XLogP3.43
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
CID 4692020
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 5037446
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 3938997
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 5015593
1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3983990
(3,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42665116
N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3268069
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4255190
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 7301636

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (CID 5161595) is 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(c3nc(Cc4cccc(OC)c4)ns3)CC2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is JFXDFAXBQDFBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17-16-27(11-12-28(17)23(29)15-18-7-9-20(30-2)10-8-18)24-25-22(26-32-24)14-19-5-4-6-21(13-19)31-3/h4-10,13,17H,11-12,14-16H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 452.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 5161595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).