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

C23H21F5N2O2S2 — CID 87464192

IUPAC4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1
InChIInChI=1S/C23H21F5N2O2S2/c1-12-7-13(2)9-14(8-12)10-15-11-33-23(29-15)30-5-3-16(4-6-30)34(31,32)22-20(27)18(25)17(24)19(26)21(22)28/h7-9,11,16H,3-6,10H2,1-2H3
InChIKeyDNINARYRJVPXLN-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.49
Rot. Bonds5

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

4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (PubChem CID 87464192) has the molecular formula C23H21F5N2O2S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
PubChem CID87464192
Molecular FormulaC23H21F5N2O2S2
Molecular Weight516.56 g/mol
Exact Mass516.10
IUPAC Name4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1
InChIInChI=1S/C23H21F5N2O2S2/c1-12-7-13(2)9-14(8-12)10-15-11-33-23(29-15)30-5-3-16(4-6-30)34(31,32)22-20(27)18(25)17(24)19(26)21(22)28/h7-9,11,16H,3-6,10H2,1-2H3
InChIKeyDNINARYRJVPXLN-UHFFFAOYSA-N
XLogP5.49
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.49
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-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (CID 87464192) is 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is Cc1cc(C)cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The InChIKey is DNINARYRJVPXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N2O2S2/c1-12-7-13(2)9-14(8-12)10-15-11-33-23(29-15)30-5-3-16(4-6-30)34(31,32)22-20(27)18(25)17(24)19(26)21(22)28/h7-9,11,16H,3-6,10H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole has a molecular weight of 516.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87464192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).