2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole

C44H52Cl2N6O5S4 — CID 87552168

About 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole

2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole (PubChem CID 87552168) has the molecular formula C44H52Cl2N6O5S4 and a molecular weight of 944.11 g/mol. Its IUPAC name is 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
• PubChem CID: 87552168
• Molecular Formula: C44H52Cl2N6O5S4
• Molecular Weight: 944.11 g/mol
• Exact Mass: 942.23
• IUPAC Name: 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
• SMILES: COc1ccc(Cc2csc(N3CCN(S(=O)(=O)C4C=CC=CC4(C)Cl)CC3)n2)cc1.Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)C4C=CC=CC4(C)Cl)CC3)n2)cc1
• InChI: InChI=1S/C22H26ClN3O3S2.C22H26ClN3O2S2/c1-22(23)10-4-3-5-20(22)31(27,28)26-13-11-25(12-14-26)21-24-18(16-30-21)15-17-6-8-19(29-2)9-7-17;1-17-6-8-18(9-7-17)15-19-16-29-21(24-19)25-11-13-26(14-12-25)30(27,28)20-5-3-4-10-22(20,2)23/h3-10,16,20H,11-15H2,1-2H3;3-10,16,20H,11-15H2,1-2H3
• InChIKey: DOYIIYOFBFHXAR-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 116.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.11
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?

The IUPAC name of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole (CID 87552168) is 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole.

What is the SMILES notation for 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?

The canonical SMILES for 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole is COc1ccc(Cc2csc(N3CCN(S(=O)(=O)C4C=CC=CC4(C)Cl)CC3)n2)cc1.Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)C4C=CC=CC4(C)Cl)CC3)n2)cc1.

What is the InChIKey of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?

The InChIKey is DOYIIYOFBFHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S2.C22H26ClN3O2S2/c1-22(23)10-4-3-5-20(22)31(27,28)26-13-11-25(12-14-26)21-24-18(16-30-21)15-17-6-8-19(29-2)9-7-17;1-17-6-8-18(9-7-17)15-19-16-29-21(24-19)25-11-13-26(14-12-25)30(27,28)20-5-3-4-10-22(20,2)23/h3-10,16,20H,11-15H2,1-2H3;3-10,16,20H,11-15H2,1-2H3.

What are the key properties of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?

2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole has a molecular weight of 944.11 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87552168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).