1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone

C19H14F5N3OS2 — CID 147047633

IUPAC1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone
SMILESCc1cc(F)c(CC(=O)c2sc(-c3cncc(F)c3)nc2N)cc1SCC(F)(F)F
InChIInChI=1S/C19H14F5N3OS2/c1-9-2-13(21)10(5-15(9)29-8-19(22,23)24)4-14(28)16-17(25)27-18(30-16)11-3-12(20)7-26-6-11/h2-3,5-7H,4,8,25H2,1H3
InChIKeyBARQASQAFXGZHC-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.45
Rot. Bonds6

About 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone

1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone (PubChem CID 147047633) has the molecular formula C19H14F5N3OS2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone
PubChem CID147047633
Molecular FormulaC19H14F5N3OS2
Molecular Weight459.47 g/mol
Exact Mass459.05
IUPAC Name1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone
SMILESCc1cc(F)c(CC(=O)c2sc(-c3cncc(F)c3)nc2N)cc1SCC(F)(F)F
InChIInChI=1S/C19H14F5N3OS2/c1-9-2-13(21)10(5-15(9)29-8-19(22,23)24)4-14(28)16-17(25)27-18(30-16)11-3-12(20)7-26-6-11/h2-3,5-7H,4,8,25H2,1H3
InChIKeyBARQASQAFXGZHC-UHFFFAOYSA-N
XLogP5.45
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone with MolForge

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Related Compounds

5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
2-(5-fluoro-3-pyridinyl)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 58236205
N-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-methylsulfanylpropanamide
CID 70833266
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 118561669
6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-methylpyridine-2-carboxamide
CID 66633462
6-(5-fluoro-3-pyridinyl)-3,4-dimethylpyridin-2-amine
CID 91311882
4-ethyl-2-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-1,3-thiazole
CID 123457778
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonylpropanamide
CID 59580925
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-3-sulfanylpropanamide
CID 126635044
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,2-dimethyl-3-sulfanylpropanamide
CID 126635494
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfonylpropanamide
CID 59580718
1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea
CID 172935807

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone (CID 147047633) is 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone is Cc1cc(F)c(CC(=O)c2sc(-c3cncc(F)c3)nc2N)cc1SCC(F)(F)F.
What is the InChIKey of 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone?
The InChIKey is BARQASQAFXGZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3OS2/c1-9-2-13(21)10(5-15(9)29-8-19(22,23)24)4-14(28)16-17(25)27-18(30-16)11-3-12(20)7-26-6-11/h2-3,5-7H,4,8,25H2,1H3.
What are the key properties of 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone?
1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone has a molecular weight of 459.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 147047633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).