4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C17H17N5O2S — CID 10155142

IUPAC4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCSc1cc(C(=O)Nc2ccnc3[nH]ncc23)c2c(c1)N(C)CCO2
InChIInChI=1S/C17H17N5O2S/c1-22-5-6-24-15-11(7-10(25-2)8-14(15)22)17(23)20-13-3-4-18-16-12(13)9-19-21-16/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyQCAXAJDZGHINRA-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.76
Rot. Bonds3

About 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 10155142) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID10155142
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCSc1cc(C(=O)Nc2ccnc3[nH]ncc23)c2c(c1)N(C)CCO2
InChIInChI=1S/C17H17N5O2S/c1-22-5-6-24-15-11(7-10(25-2)8-14(15)22)17(23)20-13-3-4-18-16-12(13)9-19-21-16/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyQCAXAJDZGHINRA-UHFFFAOYSA-N
XLogP2.76
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 10155142) is 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CSc1cc(C(=O)Nc2ccnc3[nH]ncc23)c2c(c1)N(C)CCO2.
What is the InChIKey of 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is QCAXAJDZGHINRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-22-5-6-24-15-11(7-10(25-2)8-14(15)22)17(23)20-13-3-4-18-16-12(13)9-19-21-16/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19,20,21,23).
What are the key properties of 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylsulfanyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 10155142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).