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

C21H15ClF6N2O2S2 — CID 87466398

IUPAC4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc(Cc3cc(F)cc(Cl)c3)cs2)CC1
InChIInChI=1S/C21H15ClF6N2O2S2/c22-11-5-10(6-12(23)8-11)7-13-9-33-21(29-13)30-3-1-14(2-4-30)34(31,32)20-18(27)16(25)15(24)17(26)19(20)28/h5-6,8-9,14H,1-4,7H2
InChIKeySODZYCGXHONXCS-UHFFFAOYSA-N
MW540.94 g/mol
LogP5.66
Rot. Bonds5

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

4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (PubChem CID 87466398) has the molecular formula C21H15ClF6N2O2S2 and a molecular weight of 540.94 g/mol. Its IUPAC name is 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
PubChem CID87466398
Molecular FormulaC21H15ClF6N2O2S2
Molecular Weight540.94 g/mol
Exact Mass540.02
IUPAC Name4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc(Cc3cc(F)cc(Cl)c3)cs2)CC1
InChIInChI=1S/C21H15ClF6N2O2S2/c22-11-5-10(6-12(23)8-11)7-13-9-33-21(29-13)30-3-1-14(2-4-30)34(31,32)20-18(27)16(25)15(24)17(26)19(20)28/h5-6,8-9,14H,1-4,7H2
InChIKeySODZYCGXHONXCS-UHFFFAOYSA-N
XLogP5.66
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.94
LogP ≤ 55.66
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-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (CID 87466398) is 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc(Cc3cc(F)cc(Cl)c3)cs2)CC1.
What is the InChIKey of 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The InChIKey is SODZYCGXHONXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF6N2O2S2/c22-11-5-10(6-12(23)8-11)7-13-9-33-21(29-13)30-3-1-14(2-4-30)34(31,32)20-18(27)16(25)15(24)17(26)19(20)28/h5-6,8-9,14H,1-4,7H2.
What are the key properties of 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole has a molecular weight of 540.94 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87466398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).