4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole

C22H19F5N2O4S2 — CID 87464233

IUPAC4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESCOc1cc(OC)cc(-c2csc(N3CCC(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1
InChIInChI=1S/C22H19F5N2O4S2/c1-32-12-7-11(8-13(9-12)33-2)15-10-34-22(28-15)29-5-3-14(4-6-29)35(30,31)21-19(26)17(24)16(23)18(25)20(21)27/h7-10,14H,3-6H2,1-2H3
InChIKeyOXIYRZXPPHFVAT-UHFFFAOYSA-N
MW534.53 g/mol
LogP4.97
Rot. Bonds6

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

4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (PubChem CID 87464233) has the molecular formula C22H19F5N2O4S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
PubChem CID87464233
Molecular FormulaC22H19F5N2O4S2
Molecular Weight534.53 g/mol
Exact Mass534.07
IUPAC Name4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESCOc1cc(OC)cc(-c2csc(N3CCC(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1
InChIInChI=1S/C22H19F5N2O4S2/c1-32-12-7-11(8-13(9-12)33-2)15-10-34-22(28-15)29-5-3-14(4-6-29)35(30,31)21-19(26)17(24)16(23)18(25)20(21)27/h7-10,14H,3-6H2,1-2H3
InChIKeyOXIYRZXPPHFVAT-UHFFFAOYSA-N
XLogP4.97
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (CID 87464233) is 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is COc1cc(OC)cc(-c2csc(N3CCC(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The InChIKey is OXIYRZXPPHFVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O4S2/c1-32-12-7-11(8-13(9-12)33-2)15-10-34-22(28-15)29-5-3-14(4-6-29)35(30,31)21-19(26)17(24)16(23)18(25)20(21)27/h7-10,14H,3-6H2,1-2H3.
What are the key properties of 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole has a molecular weight of 534.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87464233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).