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

C20H16F5N3O2S2 — CID 87466555

IUPAC4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2nc(Cc3ccccc3)cs2)CC1
InChIInChI=1S/C20H16F5N3O2S2/c21-14-15(22)17(24)19(18(25)16(14)23)32(29,30)28-8-6-27(7-9-28)20-26-13(11-31-20)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyGDLACXOZVXSDJR-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.94
Rot. Bonds5

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

4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87466555) has the molecular formula C20H16F5N3O2S2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87466555
Molecular FormulaC20H16F5N3O2S2
Molecular Weight489.49 g/mol
Exact Mass489.06
IUPAC Name4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2nc(Cc3ccccc3)cs2)CC1
InChIInChI=1S/C20H16F5N3O2S2/c21-14-15(22)17(24)19(18(25)16(14)23)32(29,30)28-8-6-27(7-9-28)20-26-13(11-31-20)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyGDLACXOZVXSDJR-UHFFFAOYSA-N
XLogP3.94
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87466555) is 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2nc(Cc3ccccc3)cs2)CC1.
What is the InChIKey of 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is GDLACXOZVXSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2S2/c21-14-15(22)17(24)19(18(25)16(14)23)32(29,30)28-8-6-27(7-9-28)20-26-13(11-31-20)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2.
What are the key properties of 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
4-benzyl-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 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87466555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).