1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide

C22H20FN5OS — CID 86896891

IUPAC1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H20FN5OS/c1-14-20(15(2)28(27-14)13-17-6-4-3-5-7-17)21(29)24-22-26-25-19(30-22)12-16-8-10-18(23)11-9-16/h3-11H,12-13H2,1-2H3,(H,24,26,29)
InChIKeyVBKZLBQETLCAFB-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.38
Rot. Bonds6

About 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 86896891) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID86896891
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H20FN5OS/c1-14-20(15(2)28(27-14)13-17-6-4-3-5-7-17)21(29)24-22-26-25-19(30-22)12-16-8-10-18(23)11-9-16/h3-11H,12-13H2,1-2H3,(H,24,26,29)
InChIKeyVBKZLBQETLCAFB-UHFFFAOYSA-N
XLogP4.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 4800714
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-fluorobenzamide
CID 18075087
5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 4786773
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-benzyl-N-(2-fluoro-5-methylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 35599064
1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 9179547
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
1-benzyl-3,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 86936591
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 7729168

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide (CID 86896891) is 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is VBKZLBQETLCAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-14-20(15(2)28(27-14)13-17-6-4-3-5-7-17)21(29)24-22-26-25-19(30-22)12-16-8-10-18(23)11-9-16/h3-11H,12-13H2,1-2H3,(H,24,26,29).
What are the key properties of 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 86896891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).