4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

C20H16F5N3O2S2 — CID 87465355

IUPAC4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)cc1
InChIInChI=1S/C20H16F5N3O2S2/c1-11-2-4-12(5-3-11)13-10-31-20(26-13)27-6-8-28(9-7-27)32(29,30)19-17(24)15(22)14(21)16(23)18(19)25/h2-5,10H,6-9H2,1H3
InChIKeyVHISRUJZRABVCE-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.32
Rot. Bonds4

About 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87465355) has the molecular formula C20H16F5N3O2S2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87465355
Molecular FormulaC20H16F5N3O2S2
Molecular Weight489.49 g/mol
Exact Mass489.06
IUPAC Name4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)cc1
InChIInChI=1S/C20H16F5N3O2S2/c1-11-2-4-12(5-3-11)13-10-31-20(26-13)27-6-8-28(9-7-27)32(29,30)19-17(24)15(22)14(21)16(23)18(19)25/h2-5,10H,6-9H2,1H3
InChIKeyVHISRUJZRABVCE-UHFFFAOYSA-N
XLogP4.32
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87465355) is 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is VHISRUJZRABVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2S2/c1-11-2-4-12(5-3-11)13-10-31-20(26-13)27-6-8-28(9-7-27)32(29,30)19-17(24)15(22)14(21)16(23)18(19)25/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 489.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87465355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).