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

C41H41ClF2N6O5S4 — CID 157183113

About 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

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 (PubChem CID 157183113) has the molecular formula C41H41ClF2N6O5S4 and a molecular weight of 899.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157183113
• Molecular Formula: C41H41ClF2N6O5S4
• Molecular Weight: 899.53 g/mol
• Exact Mass: 898.17
• IUPAC Name: 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
• SMILES: COc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1.O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cc3ccc(Cl)cc3)cs2)CC1
• InChI: InChI=1S/C21H22FN3O3S2.C20H19ClFN3O2S2/c1-28-19-6-2-16(3-7-19)14-18-15-29-21(23-18)24-10-12-25(13-11-24)30(26,27)20-8-4-17(22)5-9-20;21-16-3-1-15(2-4-16)13-18-14-28-20(23-18)24-9-11-25(12-10-24)29(26,27)19-7-5-17(22)6-8-19/h2-9,15H,10-14H2,1H3;1-8,14H,9-13H2
• InChIKey: AOUGCSPFPAFRQF-UHFFFAOYSA-N
• XLogP: 7.43
• 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	899.53
LogP ≤ 5	7.43
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-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1.O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cc3ccc(Cl)cc3)cs2)CC1.

What is the InChIKey of 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?

The InChIKey is AOUGCSPFPAFRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2.C20H19ClFN3O2S2/c1-28-19-6-2-16(3-7-19)14-18-15-29-21(23-18)24-10-12-25(13-11-24)30(26,27)20-8-4-17(22)5-9-20;21-16-3-1-15(2-4-16)13-18-14-28-20(23-18)24-9-11-25(12-10-24)29(26,27)19-7-5-17(22)6-8-19/h2-9,15H,10-14H2,1H3;1-8,14H,9-13H2.

What are the key properties of 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?

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 has a molecular weight of 899.53 g/mol, XLogP of 7.43, 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-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methoxyphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 157183113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).