N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H17N5O2S — CID 139006071

IUPACN-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3noc4ccccc34)c12
InChIInChI=1S/C21H17N5O2S/c1-12-19-14(10-15(18-8-5-9-29-18)23-20(19)26(2)24-12)21(27)22-11-16-13-6-3-4-7-17(13)28-25-16/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyYGEUTQGCMAQTKV-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.08
Rot. Bonds4

About N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 139006071) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID139006071
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC NameN-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3noc4ccccc34)c12
InChIInChI=1S/C21H17N5O2S/c1-12-19-14(10-15(18-8-5-9-29-18)23-20(19)26(2)24-12)21(27)22-11-16-13-6-3-4-7-17(13)28-25-16/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyYGEUTQGCMAQTKV-UHFFFAOYSA-N
XLogP4.08
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-N-[(3-methylphenyl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55558498
1,3-dimethyl-N-[3-(methylamino)propyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119432081
N-(3-hydroxybutyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 111428920
1,3-dimethyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 86903200
1,3-dimethyl-N-(2-pyridin-2-ylethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 39898025
1,3-dimethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 37481021
1,3,6-trimethyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 131893193
N-(1-hydroxy-2-methylpropan-2-yl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 110001025
1,3-dimethyl-N-(pyrrolidin-2-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119512509
1,3-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46540837
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 139011927

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 139006071) is N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3noc4ccccc34)c12.
What is the InChIKey of N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is YGEUTQGCMAQTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-12-19-14(10-15(18-8-5-9-29-18)23-20(19)26(2)24-12)21(27)22-11-16-13-6-3-4-7-17(13)28-25-16/h3-10H,11H2,1-2H3,(H,22,27).
What are the key properties of N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 139006071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).