4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

C24H27Cl2N3O2S2 — CID 87464710

IUPAC4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3nc(Cc4ccc(Cl)cc4Cl)cs3)CC2)c1C
InChIInChI=1S/C24H27Cl2N3O2S2/c1-15-11-16(2)18(4)23(17(15)3)33(30,31)29-9-7-28(8-10-29)24-27-21(14-32-24)12-19-5-6-20(25)13-22(19)26/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyFDGNCBLHKOBVIQ-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.79
Rot. Bonds5

About 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87464710) has the molecular formula C24H27Cl2N3O2S2 and a molecular weight of 524.54 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87464710
Molecular FormulaC24H27Cl2N3O2S2
Molecular Weight524.54 g/mol
Exact Mass523.09
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3nc(Cc4ccc(Cl)cc4Cl)cs3)CC2)c1C
InChIInChI=1S/C24H27Cl2N3O2S2/c1-15-11-16(2)18(4)23(17(15)3)33(30,31)29-9-7-28(8-10-29)24-27-21(14-32-24)12-19-5-6-20(25)13-22(19)26/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyFDGNCBLHKOBVIQ-UHFFFAOYSA-N
XLogP5.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87464710) is 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3nc(Cc4ccc(Cl)cc4Cl)cs3)CC2)c1C.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is FDGNCBLHKOBVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2S2/c1-15-11-16(2)18(4)23(17(15)3)33(30,31)29-9-7-28(8-10-29)24-27-21(14-32-24)12-19-5-6-20(25)13-22(19)26/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 524.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87464710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).