N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

C24H22N4O3S — CID 51132978

IUPACN-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)n1ncc2cc(C(=O)Nc3cc4c(cc3Sc3ccccc3)OCCO4)cnc21
InChIInChI=1S/C24H22N4O3S/c1-15(2)28-23-16(14-26-28)10-17(13-25-23)24(29)27-19-11-20-21(31-9-8-30-20)12-22(19)32-18-6-4-3-5-7-18/h3-7,10-15H,8-9H2,1-2H3,(H,27,29)
InChIKeyZDVNYISULLXAQI-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.19
Rot. Bonds5

About N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 51132978) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID51132978
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)n1ncc2cc(C(=O)Nc3cc4c(cc3Sc3ccccc3)OCCO4)cnc21
InChIInChI=1S/C24H22N4O3S/c1-15(2)28-23-16(14-26-28)10-17(13-25-23)24(29)27-19-11-20-21(31-9-8-30-20)12-22(19)32-18-6-4-3-5-7-18/h3-7,10-15H,8-9H2,1-2H3,(H,27,29)
InChIKeyZDVNYISULLXAQI-UHFFFAOYSA-N
XLogP5.19
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 51132978) is N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is CC(C)n1ncc2cc(C(=O)Nc3cc4c(cc3Sc3ccccc3)OCCO4)cnc21.
What is the InChIKey of N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ZDVNYISULLXAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15(2)28-23-16(14-26-28)10-17(13-25-23)24(29)27-19-11-20-21(31-9-8-30-20)12-22(19)32-18-6-4-3-5-7-18/h3-7,10-15H,8-9H2,1-2H3,(H,27,29).
What are the key properties of N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 51132978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).