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

C46H52ClFN6O8S4 — CID 158324939

IUPAC4-[(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
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(Cc4cc(C)cc(C)c4)cs3)CC2)c1.COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(Cc4ccc(F)c(Cl)c4)cs3)CC2)c1
InChIInChI=1S/C24H29N3O4S2.C22H23ClFN3O4S2/c1-17-11-18(2)13-19(12-17)14-20-16-32-24(25-20)26-7-9-27(10-8-26)33(28,29)23-15-21(30-3)5-6-22(23)31-4;1-30-17-4-6-20(31-2)21(13-17)33(28,29)27-9-7-26(8-10-27)22-25-16(14-32-22)11-15-3-5-19(24)18(23)12-15/h5-6,11-13,15-16H,7-10,14H2,1-4H3;3-6,12-14H,7-11H2,1-2H3
InChIKeyGPHGYAIMCWDDAU-UHFFFAOYSA-N
MW999.67 g/mol
LogP7.93
Rot. Bonds14

About 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

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 (PubChem CID 158324939) has the molecular formula C46H52ClFN6O8S4 and a molecular weight of 999.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID158324939
Molecular FormulaC46H52ClFN6O8S4
Molecular Weight999.67 g/mol
Exact Mass998.24
IUPAC Name4-[(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
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(Cc4cc(C)cc(C)c4)cs3)CC2)c1.COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(Cc4ccc(F)c(Cl)c4)cs3)CC2)c1
InChIInChI=1S/C24H29N3O4S2.C22H23ClFN3O4S2/c1-17-11-18(2)13-19(12-17)14-20-16-32-24(25-20)26-7-9-27(10-8-26)33(28,29)23-15-21(30-3)5-6-22(23)31-4;1-30-17-4-6-20(31-2)21(13-17)33(28,29)27-9-7-26(8-10-27)22-25-16(14-32-22)11-15-3-5-19(24)18(23)12-15/h5-6,11-13,15-16H,7-10,14H2,1-4H3;3-6,12-14H,7-11H2,1-2H3
InChIKeyGPHGYAIMCWDDAU-UHFFFAOYSA-N
XLogP7.93
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.67
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 87571753
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
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-[(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
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
2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole;2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole
CID 158339402
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
4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 158803514
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
4-[(3,5-dichlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole
CID 161115019
4-[(3-methoxyphenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 87465321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(Cc4cc(C)cc(C)c4)cs3)CC2)c1.COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(Cc4ccc(F)c(Cl)c4)cs3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is GPHGYAIMCWDDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2.C22H23ClFN3O4S2/c1-17-11-18(2)13-19(12-17)14-20-16-32-24(25-20)26-7-9-27(10-8-26)33(28,29)23-15-21(30-3)5-6-22(23)31-4;1-30-17-4-6-20(31-2)21(13-17)33(28,29)27-9-7-26(8-10-27)22-25-16(14-32-22)11-15-3-5-19(24)18(23)12-15/h5-6,11-13,15-16H,7-10,14H2,1-4H3;3-6,12-14H,7-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 999.67 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158324939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).