4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole

C43H41BrF6N6O7S4 — CID 87552216

IUPAC4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCOc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)n2)c1.O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(Cc3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C22H22F3N3O4S2.C21H19BrF3N3O3S2/c1-31-19-4-2-3-16(14-19)13-17-15-33-21(26-17)27-9-11-28(12-10-27)34(29,30)20-7-5-18(6-8-20)32-22(23,24)25;22-16-3-1-2-15(12-16)13-17-14-32-20(26-17)27-8-10-28(11-9-27)33(29,30)19-6-4-18(5-7-19)31-21(23,24)25/h2-8,14-15H,9-13H2,1H3;1-7,12,14H,8-11,13H2
InChIKeyAUDAQWJTUSKXKS-UHFFFAOYSA-N
MW1076.00 g/mol
LogP9.06
Rot. Bonds13

About 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole

4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87552216) has the molecular formula C43H41BrF6N6O7S4 and a molecular weight of 1076.00 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87552216
Molecular FormulaC43H41BrF6N6O7S4
Molecular Weight1076.00 g/mol
Exact Mass1074.10
IUPAC Name4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCOc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)n2)c1.O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(Cc3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C22H22F3N3O4S2.C21H19BrF3N3O3S2/c1-31-19-4-2-3-16(14-19)13-17-15-33-21(26-17)27-9-11-28(12-10-27)34(29,30)20-7-5-18(6-8-20)32-22(23,24)25;22-16-3-1-2-15(12-16)13-17-14-32-20(26-17)27-8-10-28(11-9-27)33(29,30)19-6-4-18(5-7-19)31-21(23,24)25/h2-8,14-15H,9-13H2,1H3;1-7,12,14H,8-11,13H2
InChIKeyAUDAQWJTUSKXKS-UHFFFAOYSA-N
XLogP9.06
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.00
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87552216) is 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole is COc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)n2)c1.O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(Cc3cccc(Br)c3)cs2)CC1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is AUDAQWJTUSKXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S2.C21H19BrF3N3O3S2/c1-31-19-4-2-3-16(14-19)13-17-15-33-21(26-17)27-9-11-28(12-10-27)34(29,30)20-7-5-18(6-8-20)32-22(23,24)25;22-16-3-1-2-15(12-16)13-17-14-32-20(26-17)27-8-10-28(11-9-27)33(29,30)19-6-4-18(5-7-19)31-21(23,24)25/h2-8,14-15H,9-13H2,1H3;1-7,12,14H,8-11,13H2.
What are the key properties of 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 1076.00 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87552216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).