2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

C22H23N5O2S — CID 70816828

IUPAC2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cncs4)nn(C)c3n2)cc1
InChIInChI=1S/C22H23N5O2S/c1-13-5-7-16(8-6-13)15(3)24-18(28)11-29-19-9-14(2)20-21(17-10-23-12-30-17)26-27(4)22(20)25-19/h5-10,12,15H,11H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyFTVURQPDCLVSKG-HNNXBMFYSA-N
MW421.53 g/mol
LogP3.96
Rot. Bonds6

About 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 70816828) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
PubChem CID70816828
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cncs4)nn(C)c3n2)cc1
InChIInChI=1S/C22H23N5O2S/c1-13-5-7-16(8-6-13)15(3)24-18(28)11-29-19-9-14(2)20-21(17-10-23-12-30-17)26-27(4)22(20)25-19/h5-10,12,15H,11H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyFTVURQPDCLVSKG-HNNXBMFYSA-N
XLogP3.96
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (CID 70816828) is 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cncs4)nn(C)c3n2)cc1.
What is the InChIKey of 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The InChIKey is FTVURQPDCLVSKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-13-5-7-16(8-6-13)15(3)24-18(28)11-29-19-9-14(2)20-21(17-10-23-12-30-17)26-27(4)22(20)25-19/h5-10,12,15H,11H2,1-4H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-3-(1,3-thiazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 70816828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).