N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen

C29H35N7O4S — CID 164547364

IUPACN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccc4oc(=O)[nH]c4c3)sc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H29N7O4S.3H2/c1-16-22(11-19(12-31-16)26(37)30-8-9-35-14-17-2-5-20(35)6-3-17)33-27(38)21-13-32-36-15-25(41-28(21)36)18-4-7-24-23(10-18)34-29(39)40-24;;;/h4,7,10-13,15,17,20H,2-3,5-6,8-9,14H2,1H3,(H,30,37)(H,33,38)(H,34,39);3*1H
InChIKeyFSAXCHGDEPOWCA-UHFFFAOYSA-N
MW577.71 g/mol
LogP4.80
Rot. Bonds7

About N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen

N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen (PubChem CID 164547364) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
PubChem CID164547364
Molecular FormulaC29H35N7O4S
Molecular Weight577.71 g/mol
Exact Mass577.25
IUPAC NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccc4oc(=O)[nH]c4c3)sc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H29N7O4S.3H2/c1-16-22(11-19(12-31-16)26(37)30-8-9-35-14-17-2-5-20(35)6-3-17)33-27(38)21-13-32-36-15-25(41-28(21)36)18-4-7-24-23(10-18)34-29(39)40-24;;;/h4,7,10-13,15,17,20H,2-3,5-6,8-9,14H2,1H3,(H,30,37)(H,33,38)(H,34,39);3*1H
InChIKeyFSAXCHGDEPOWCA-UHFFFAOYSA-N
XLogP4.80
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen 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-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen?
The IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen (CID 164547364) is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen?
The canonical SMILES for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen is Cc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccc4oc(=O)[nH]c4c3)sc12.[H][H].[H][H].[H][H].
What is the InChIKey of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen?
The InChIKey is FSAXCHGDEPOWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4S.3H2/c1-16-22(11-19(12-31-16)26(37)30-8-9-35-14-17-2-5-20(35)6-3-17)33-27(38)21-13-32-36-15-25(41-28(21)36)18-4-7-24-23(10-18)34-29(39)40-24;;;/h4,7,10-13,15,17,20H,2-3,5-6,8-9,14H2,1H3,(H,30,37)(H,33,38)(H,34,39);3*1H.
What are the key properties of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen?
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen has a molecular weight of 577.71 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen is sourced from PubChem (CID 164547364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).