ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate

C25H27N5O4S — CID 46306796

IUPACethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)n1
InChIInChI=1S/C25H27N5O4S/c1-5-19(23(33)27-25-26-17(14-35-25)13-21(32)34-6-2)29-20(31)12-15(3)22-16(4)28-30(24(22)29)18-10-8-7-9-11-18/h7-12,14,19H,5-6,13H2,1-4H3,(H,26,27,33)
InChIKeyYBRXFYARBZULAS-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.96
Rot. Bonds8

About ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 46306796) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID46306796
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Nameethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)n1
InChIInChI=1S/C25H27N5O4S/c1-5-19(23(33)27-25-26-17(14-35-25)13-21(32)34-6-2)29-20(31)12-15(3)22-16(4)28-30(24(22)29)18-10-8-7-9-11-18/h7-12,14,19H,5-6,13H2,1-4H3,(H,26,27,33)
InChIKeyYBRXFYARBZULAS-UHFFFAOYSA-N
XLogP3.96
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306826
N-(4-acetamidophenyl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanamide
CID 46306702
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
N-(4-butylphenyl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanamide
CID 46306667
ethyl 2-[2-[(1-phenyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 52900111
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305444
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305601
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 3659980
ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180864
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 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) is ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)n1.
What is the InChIKey of ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YBRXFYARBZULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-5-19(23(33)27-25-26-17(14-35-25)13-21(32)34-6-2)29-20(31)12-15(3)22-16(4)28-30(24(22)29)18-10-8-7-9-11-18/h7-12,14,19H,5-6,13H2,1-4H3,(H,26,27,33).
What are the key properties of ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 493.59 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 46306796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).