N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C28H32N8O3S — CID 164548365

IUPACN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C28H32N8O3S/c1-17-23(11-19(12-30-17)25(37)29-7-9-34-15-18-3-5-20(34)6-4-18)33-26(38)22-14-32-36-16-24(40-28(22)36)21-13-31-35-8-2-10-39-27(21)35/h11-14,16,18,20H,2-10,15H2,1H3,(H,29,37)(H,33,38)
InChIKeyYYPFVVYYEAHHEU-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.60
Rot. Bonds7

About N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 164548365) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID164548365
Molecular FormulaC28H32N8O3S
Molecular Weight560.68 g/mol
Exact Mass560.23
IUPAC NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C28H32N8O3S/c1-17-23(11-19(12-30-17)25(37)29-7-9-34-15-18-3-5-20(34)6-4-18)33-26(38)22-14-32-36-16-24(40-28(22)36)21-13-31-35-8-2-10-39-27(21)35/h11-14,16,18,20H,2-10,15H2,1H3,(H,29,37)(H,33,38)
InChIKeyYYPFVVYYEAHHEU-UHFFFAOYSA-N
XLogP3.60
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 164548365) is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3cnn4c3OCCC4)sc12.
What is the InChIKey of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is YYPFVVYYEAHHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-17-23(11-19(12-30-17)25(37)29-7-9-34-15-18-3-5-20(34)6-4-18)33-26(38)22-14-32-36-16-24(40-28(22)36)21-13-31-35-8-2-10-39-27(21)35/h11-14,16,18,20H,2-10,15H2,1H3,(H,29,37)(H,33,38).
What are the key properties of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 164548365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).