2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide

C22H20FN3O2S — CID 78865281

IUPAC2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20FN3O2S/c1-14-5-4-6-17(22(28)26-11-2-3-12-26)19(14)25-20(27)18-13-29-21(24-18)15-7-9-16(23)10-8-15/h4-10,13H,2-3,11-12H2,1H3,(H,25,27)
InChIKeyQJGOJAMIBGOQFE-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.75
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide

2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 78865281) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID78865281
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20FN3O2S/c1-14-5-4-6-17(22(28)26-11-2-3-12-26)19(14)25-20(27)18-13-29-21(24-18)15-7-9-16(23)10-8-15/h4-10,13H,2-3,11-12H2,1H3,(H,25,27)
InChIKeyQJGOJAMIBGOQFE-UHFFFAOYSA-N
XLogP4.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide (CID 78865281) is 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QJGOJAMIBGOQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14-5-4-6-17(22(28)26-11-2-3-12-26)19(14)25-20(27)18-13-29-21(24-18)15-7-9-16(23)10-8-15/h4-10,13H,2-3,11-12H2,1H3,(H,25,27).
What are the key properties of 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide?
2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78865281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).