3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C22H22F3N3O4S2 — CID 46948471

IUPAC3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H22F3N3O4S2/c1-14-19(20(29)26-12-16-5-4-6-17(11-16)22(23,24)25)33-21(30)28(14)13-15-7-9-18(10-8-15)34(31,32)27(2)3/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyHMJRQDXZINNPCH-UHFFFAOYSA-N
MW513.56 g/mol
LogP3.47
Rot. Bonds7

About 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 46948471) has the molecular formula C22H22F3N3O4S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID46948471
Molecular FormulaC22H22F3N3O4S2
Molecular Weight513.56 g/mol
Exact Mass513.10
IUPAC Name3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H22F3N3O4S2/c1-14-19(20(29)26-12-16-5-4-6-17(11-16)22(23,24)25)33-21(30)28(14)13-15-7-9-18(10-8-15)34(31,32)27(2)3/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyHMJRQDXZINNPCH-UHFFFAOYSA-N
XLogP3.47
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 46948471) is 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HMJRQDXZINNPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S2/c1-14-19(20(29)26-12-16-5-4-6-17(11-16)22(23,24)25)33-21(30)28(14)13-15-7-9-18(10-8-15)34(31,32)27(2)3/h4-11H,12-13H2,1-3H3,(H,26,29).
What are the key properties of 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46948471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).