N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide

C22H18FN3O2S — CID 10024368

IUPACN-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide
SMILESCc1cc(Cc2ccc(F)cc2)c(=O)n2nc(C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C22H18FN3O2S/c1-14-11-17(12-15-7-9-18(23)10-8-15)21(28)26-22(14)29-20(25-26)19(27)24-13-16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyPPNLWMHTSZXXFN-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.72
Rot. Bonds5

About N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide

N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide (PubChem CID 10024368) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide
PubChem CID10024368
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide
SMILESCc1cc(Cc2ccc(F)cc2)c(=O)n2nc(C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C22H18FN3O2S/c1-14-11-17(12-15-7-9-18(23)10-8-15)21(28)26-22(14)29-20(25-26)19(27)24-13-16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyPPNLWMHTSZXXFN-UHFFFAOYSA-N
XLogP3.72
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836337
1-benzyl-3-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methyl]urea
CID 110645409
5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005086
1-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42754711
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
6-[(3,4-difluorophenyl)methyl]-8-methyl-5-oxo-N-(pyridin-4-ylmethyl)-1H-imidazo[1,2-a]pyridine-2-carboxamide
CID 10476545
7-benzyl-N-[(4-fluorophenyl)methyl]-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3879041
N-benzyl-2-[3-(4-fluorophenyl)-5-methyl-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 58031500
N-[(4-fluorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 71840042

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide?
The IUPAC name of N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide (CID 10024368) is N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide is Cc1cc(Cc2ccc(F)cc2)c(=O)n2nc(C(=O)NCc3ccccc3)sc12.
What is the InChIKey of N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide?
The InChIKey is PPNLWMHTSZXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-14-11-17(12-15-7-9-18(23)10-8-15)21(28)26-22(14)29-20(25-26)19(27)24-13-16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,24,27).
What are the key properties of N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide?
N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 10024368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).