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

C43H47ClN6O5S4 — CID 161031178

About 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

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 (PubChem CID 161031178) has the molecular formula C43H47ClN6O5S4 and a molecular weight of 891.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161031178
• Molecular Formula: C43H47ClN6O5S4
• Molecular Weight: 891.61 g/mol
• Exact Mass: 890.22
• IUPAC Name: 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
• SMILES: COc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccc(Cl)cc4)cs3)CC2)cc1
• InChI: InChI=1S/C22H25N3O3S2.C21H22ClN3O2S2/c1-17-3-9-21(10-4-17)30(26,27)25-13-11-24(12-14-25)22-23-19(16-29-22)15-18-5-7-20(28-2)8-6-18;1-16-2-8-20(9-3-16)29(26,27)25-12-10-24(11-13-25)21-23-19(15-28-21)14-17-4-6-18(22)7-5-17/h3-10,16H,11-15H2,1-2H3;2-9,15H,10-14H2,1H3
• InChIKey: TZQFPIFGDUODNV-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 116.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.61
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccc(Cl)cc4)cs3)CC2)cc1.

What is the InChIKey of 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?

The InChIKey is TZQFPIFGDUODNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2.C21H22ClN3O2S2/c1-17-3-9-21(10-4-17)30(26,27)25-13-11-24(12-14-25)22-23-19(16-29-22)15-18-5-7-20(28-2)8-6-18;1-16-2-8-20(9-3-16)29(26,27)25-12-10-24(11-13-25)21-23-19(15-28-21)14-17-4-6-18(22)7-5-17/h3-10,16H,11-15H2,1-2H3;2-9,15H,10-14H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 891.61 g/mol, XLogP of 7.77, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161031178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).