4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

C48H58N6O12S4 — CID 87552136

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)n2)cc1OC.COc1ccc(OC)c(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)n2)c1
InChIInChI=1S/2C24H29N3O6S2/c1-30-19-5-7-21(31-2)17(14-19)13-18-16-34-24(25-18)26-9-11-27(12-10-26)35(28,29)20-6-8-22(32-3)23(15-20)33-4;1-30-20-7-5-17(14-22(20)32-3)13-18-16-34-24(25-18)26-9-11-27(12-10-26)35(28,29)19-6-8-21(31-2)23(15-19)33-4/h2*5-8,14-16H,9-13H2,1-4H3
InChIKeyJKNBKEQETHUEKE-UHFFFAOYSA-N
MW1039.29 g/mol
LogP6.56
Rot. Bonds18

About 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87552136) has the molecular formula C48H58N6O12S4 and a molecular weight of 1039.29 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87552136
Molecular FormulaC48H58N6O12S4
Molecular Weight1039.29 g/mol
Exact Mass1038.30
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)n2)cc1OC.COc1ccc(OC)c(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)n2)c1
InChIInChI=1S/2C24H29N3O6S2/c1-30-19-5-7-21(31-2)17(14-19)13-18-16-34-24(25-18)26-9-11-27(12-10-26)35(28,29)20-6-8-22(32-3)23(15-20)33-4;1-30-20-7-5-17(14-22(20)32-3)13-18-16-34-24(25-18)26-9-11-27(12-10-26)35(28,29)19-6-8-21(31-2)23(15-19)33-4/h2*5-8,14-16H,9-13H2,1-4H3
InChIKeyJKNBKEQETHUEKE-UHFFFAOYSA-N
XLogP6.56
TPSA180.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.29
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole with MolForge

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 161031178
4-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 157183113
4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 158324939
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole
CID 161491980
2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-4-[(4-methyl-3-sulfanyloxyphenyl)methyl]-1,3-thiazole;ethane
CID 143759299
4-[(3-methoxyphenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 87465321
4-[(3,5-dichlorophenyl)methyl]-2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,5-difluorophenyl)methyl]-2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 158506707
1-(2,4-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 5000474
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole
CID 87572885
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperidine
CID 55476665
1-(4-chlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122407
2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole
CID 87552196

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87552136) is 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is COc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)n2)cc1OC.COc1ccc(OC)c(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)n2)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is JKNBKEQETHUEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H29N3O6S2/c1-30-19-5-7-21(31-2)17(14-19)13-18-16-34-24(25-18)26-9-11-27(12-10-26)35(28,29)20-6-8-22(32-3)23(15-20)33-4;1-30-20-7-5-17(14-22(20)32-3)13-18-16-34-24(25-18)26-9-11-27(12-10-26)35(28,29)19-6-8-21(31-2)23(15-19)33-4/h2*5-8,14-16H,9-13H2,1-4H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 1039.29 g/mol, XLogP of 6.56, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87552136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).