N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide

C20H19FN4O2S — CID 165379459

IUPACN-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCC(=O)N(C)c1ccc(-c2nc(C(=O)NCc3cccnc3F)cs2)cc1
InChIInChI=1S/C20H19FN4O2S/c1-3-17(26)25(2)15-8-6-13(7-9-15)20-24-16(12-28-20)19(27)23-11-14-5-4-10-22-18(14)21/h4-10,12H,3,11H2,1-2H3,(H,23,27)
InChIKeyHOJJLAJVKNYMEX-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.65
Rot. Bonds6

About N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide

N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 165379459) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID165379459
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCC(=O)N(C)c1ccc(-c2nc(C(=O)NCc3cccnc3F)cs2)cc1
InChIInChI=1S/C20H19FN4O2S/c1-3-17(26)25(2)15-8-6-13(7-9-15)20-24-16(12-28-20)19(27)23-11-14-5-4-10-22-18(14)21/h4-10,12H,3,11H2,1-2H3,(H,23,27)
InChIKeyHOJJLAJVKNYMEX-UHFFFAOYSA-N
XLogP3.65
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24512523
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971
2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 9318883
N-[[2-(hydroxymethyl)phenyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 110902537
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
N-[(2-methylphenyl)methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110647947
2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-N-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 53173153
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 17401006
N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 24676414
N-[(2-fluoro-3-pyridinyl)methyl]acetamide
CID 130400765
2-(4-ethoxyphenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 56558235

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide (CID 165379459) is N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide is CCC(=O)N(C)c1ccc(-c2nc(C(=O)NCc3cccnc3F)cs2)cc1.
What is the InChIKey of N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HOJJLAJVKNYMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-3-17(26)25(2)15-8-6-13(7-9-15)20-24-16(12-28-20)19(27)23-11-14-5-4-10-22-18(14)21/h4-10,12H,3,11H2,1-2H3,(H,23,27).
What are the key properties of N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide?
N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-pyridinyl)methyl]-2-[4-[methyl(propanoyl)amino]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 165379459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).