N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C31H36N8O3S — CID 164547518

IUPACN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccnc(N4CCOCC4)c3)sc12
InChIInChI=1S/C31H36N8O3S/c1-20-26(14-23(16-34-20)29(40)33-8-9-38-18-21-2-4-24(38)5-3-21)36-30(41)25-17-35-39-19-27(43-31(25)39)22-6-7-32-28(15-22)37-10-12-42-13-11-37/h6-7,14-17,19,21,24H,2-5,8-13,18H2,1H3,(H,33,40)(H,36,41)
InChIKeyAXWHBDYAZLVNIU-UHFFFAOYSA-N
MW600.75 g/mol
LogP3.85
Rot. Bonds8

About N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)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-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 164547518) has the molecular formula C31H36N8O3S and a molecular weight of 600.75 g/mol. Its IUPAC name is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)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-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID164547518
Molecular FormulaC31H36N8O3S
Molecular Weight600.75 g/mol
Exact Mass600.26
IUPAC NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccnc(N4CCOCC4)c3)sc12
InChIInChI=1S/C31H36N8O3S/c1-20-26(14-23(16-34-20)29(40)33-8-9-38-18-21-2-4-24(38)5-3-21)36-30(41)25-17-35-39-19-27(43-31(25)39)22-6-7-32-28(15-22)37-10-12-42-13-11-37/h6-7,14-17,19,21,24H,2-5,8-13,18H2,1H3,(H,33,40)(H,36,41)
InChIKeyAXWHBDYAZLVNIU-UHFFFAOYSA-N
XLogP3.85
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.75
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-(2-morpholin-4-yl-4-pyridinyl)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-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 164547518) is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)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-(2-morpholin-4-yl-4-pyridinyl)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-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccnc(N4CCOCC4)c3)sc12.
What is the InChIKey of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is AXWHBDYAZLVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3S/c1-20-26(14-23(16-34-20)29(40)33-8-9-38-18-21-2-4-24(38)5-3-21)36-30(41)25-17-35-39-19-27(43-31(25)39)22-6-7-32-28(15-22)37-10-12-42-13-11-37/h6-7,14-17,19,21,24H,2-5,8-13,18H2,1H3,(H,33,40)(H,36,41).
What are the key properties of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-morpholin-4-yl-4-pyridinyl)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-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 600.75 g/mol, XLogP of 3.85, 8 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-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 164547518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).