[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate

C18H14F3N3O5S2 — CID 87529563

IUPAC[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCc1nc(-c2cc(OS(=O)(=O)C(F)(F)F)cc(=O)[nH]2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C18H14F3N3O5S2/c1-10-15(16(26)22-9-11-5-3-2-4-6-11)30-17(23-10)13-7-12(8-14(25)24-13)29-31(27,28)18(19,20)21/h2-8H,9H2,1H3,(H,22,26)(H,24,25)
InChIKeySKCHCAUJIPLFOO-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.97
Rot. Bonds6

About [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate

[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 87529563) has the molecular formula C18H14F3N3O5S2 and a molecular weight of 473.45 g/mol. Its IUPAC name is [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID87529563
Molecular FormulaC18H14F3N3O5S2
Molecular Weight473.45 g/mol
Exact Mass473.03
IUPAC Name[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCc1nc(-c2cc(OS(=O)(=O)C(F)(F)F)cc(=O)[nH]2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C18H14F3N3O5S2/c1-10-15(16(26)22-9-11-5-3-2-4-6-11)30-17(23-10)13-7-12(8-14(25)24-13)29-31(27,28)18(19,20)21/h2-8H,9H2,1H3,(H,22,26)(H,24,25)
InChIKeySKCHCAUJIPLFOO-UHFFFAOYSA-N
XLogP2.97
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-methyl-2-(1H-pyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 73213268
N-benzyl-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138512
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55804099
N-[(4-acetamidophenyl)methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 24628898
N-benzyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 91573654
N-benzyl-4-methyl-2-[(2-phenoxyacetyl)amino]-1,3-thiazole-5-carboxamide
CID 1468268
2-(3-chlorophenyl)-4-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 38123393
2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 18669427
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 46424700
N-benzyl-4-methyl-2-(2-oxo-6-phenylmethoxyquinolin-1-yl)-1,3-thiazole-5-carboxamide
CID 24985614
2-(4-fluorophenyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 17399055

Frequently Asked Questions

What is the IUPAC name of [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate (CID 87529563) is [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate is Cc1nc(-c2cc(OS(=O)(=O)C(F)(F)F)cc(=O)[nH]2)sc1C(=O)NCc1ccccc1.
What is the InChIKey of [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is SKCHCAUJIPLFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5S2/c1-10-15(16(26)22-9-11-5-3-2-4-6-11)30-17(23-10)13-7-12(8-14(25)24-13)29-31(27,28)18(19,20)21/h2-8H,9H2,1H3,(H,22,26)(H,24,25).
What are the key properties of [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate?
[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 473.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87529563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).