2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide

C22H24N6O3S — CID 46306717

IUPAC2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(C(=O)Nc1nnc(COC)s1)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C22H24N6O3S/c1-5-16(20(30)23-22-25-24-17(32-22)12-31-4)27-18(29)11-13(2)19-14(3)26-28(21(19)27)15-9-7-6-8-10-15/h6-11,16H,5,12H2,1-4H3,(H,23,25,30)
InChIKeyNLGQWLXYJWWMBP-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.39
Rot. Bonds7

About 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide

2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 46306717) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID46306717
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(C(=O)Nc1nnc(COC)s1)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C22H24N6O3S/c1-5-16(20(30)23-22-25-24-17(32-22)12-31-4)27-18(29)11-13(2)19-14(3)26-28(21(19)27)15-9-7-6-8-10-15/h6-11,16H,5,12H2,1-4H3,(H,23,25,30)
InChIKeyNLGQWLXYJWWMBP-UHFFFAOYSA-N
XLogP3.39
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-acetamidophenyl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanamide
CID 46306702
ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306826
ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46306796
N-(4-butylphenyl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanamide
CID 46306667
N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 46306630
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 46306813
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 20944267
2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 9147641
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)butanamide
CID 46301396
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 734582
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propanamide
CID 171138612

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 46306717) is 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(C(=O)Nc1nnc(COC)s1)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21.
What is the InChIKey of 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is NLGQWLXYJWWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-5-16(20(30)23-22-25-24-17(32-22)12-31-4)27-18(29)11-13(2)19-14(3)26-28(21(19)27)15-9-7-6-8-10-15/h6-11,16H,5,12H2,1-4H3,(H,23,25,30).
What are the key properties of 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 452.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 46306717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).