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

C44H46Cl2F2N6O8S4 — CID 158506707

About 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

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 (PubChem CID 158506707) has the molecular formula C44H46Cl2F2N6O8S4 and a molecular weight of 1024.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158506707
• Molecular Formula: C44H46Cl2F2N6O8S4
• Molecular Weight: 1024.06 g/mol
• Exact Mass: 1022.16
• IUPAC Name: 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
• SMILES: COc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4cc(Cl)cc(Cl)c4)cs3)CC2)c(OC)c1.COc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4cc(F)cc(F)c4)cs3)CC2)c(OC)c1
• InChI: InChI=1S/C22H23Cl2N3O4S2.C22H23F2N3O4S2/c2*1-30-19-3-4-21(20(13-19)31-2)33(28,29)27-7-5-26(6-8-27)22-25-18(14-32-22)11-15-9-16(23)12-17(24)10-15/h2*3-4,9-10,12-14H,5-8,11H2,1-2H3
• InChIKey: HKNYDSUZWFRWSM-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 143.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.06
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4cc(Cl)cc(Cl)c4)cs3)CC2)c(OC)c1.COc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4cc(F)cc(F)c4)cs3)CC2)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is HKNYDSUZWFRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S2.C22H23F2N3O4S2/c2*1-30-19-3-4-21(20(13-19)31-2)33(28,29)27-7-5-26(6-8-27)22-25-18(14-32-22)11-15-9-16(23)12-17(24)10-15/h2*3-4,9-10,12-14H,5-8,11H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1024.06 g/mol, XLogP of 8.11, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158506707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).