4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C20H23N5O3S — CID 59259416

IUPAC4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(S(=O)(=O)n3nc(C4CCNCC4)c4ncccc43)ccc21
InChIInChI=1S/C20H23N5O3S/c1-24-11-12-28-18-13-15(4-5-16(18)24)29(26,27)25-17-3-2-8-22-20(17)19(23-25)14-6-9-21-10-7-14/h2-5,8,13-14,21H,6-7,9-12H2,1H3
InChIKeyAOJPBODGDMCGTL-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.96
Rot. Bonds3

About 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine

4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 59259416) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID59259416
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(S(=O)(=O)n3nc(C4CCNCC4)c4ncccc43)ccc21
InChIInChI=1S/C20H23N5O3S/c1-24-11-12-28-18-13-15(4-5-16(18)24)29(26,27)25-17-3-2-8-22-20(17)19(23-25)14-6-9-21-10-7-14/h2-5,8,13-14,21H,6-7,9-12H2,1H3
InChIKeyAOJPBODGDMCGTL-UHFFFAOYSA-N
XLogP1.96
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 59259416) is 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(S(=O)(=O)n3nc(C4CCNCC4)c4ncccc43)ccc21.
What is the InChIKey of 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is AOJPBODGDMCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-24-11-12-28-18-13-15(4-5-16(18)24)29(26,27)25-17-3-2-8-22-20(17)19(23-25)14-6-9-21-10-7-14/h2-5,8,13-14,21H,6-7,9-12H2,1H3.
What are the key properties of 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 413.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59259416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).