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

C27H32N8O4S2 — CID 164548326

IUPACN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3cnn(CS(C)(=O)=O)c3)sc12
InChIInChI=1S/C27H32N8O4S2/c1-17-23(9-19(10-29-17)25(36)28-7-8-33-13-18-3-5-21(33)6-4-18)32-26(37)22-12-31-35-15-24(40-27(22)35)20-11-30-34(14-20)16-41(2,38)39/h9-12,14-15,18,21H,3-8,13,16H2,1-2H3,(H,28,36)(H,32,37)
InChIKeyVRFXDZVRFNFFOI-UHFFFAOYSA-N
MW596.74 g/mol
LogP2.82
Rot. Bonds9

About N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(methylsulfonylmethyl)pyrazol-4-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-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 164548326) has the molecular formula C27H32N8O4S2 and a molecular weight of 596.74 g/mol. Its IUPAC name is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(methylsulfonylmethyl)pyrazol-4-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-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID164548326
Molecular FormulaC27H32N8O4S2
Molecular Weight596.74 g/mol
Exact Mass596.20
IUPAC NameN-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3cnn(CS(C)(=O)=O)c3)sc12
InChIInChI=1S/C27H32N8O4S2/c1-17-23(9-19(10-29-17)25(36)28-7-8-33-13-18-3-5-21(33)6-4-18)32-26(37)22-12-31-35-15-24(40-27(22)35)20-11-30-34(14-20)16-41(2,38)39/h9-12,14-15,18,21H,3-8,13,16H2,1-2H3,(H,28,36)(H,32,37)
InChIKeyVRFXDZVRFNFFOI-UHFFFAOYSA-N
XLogP2.82
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-[1-(methylsulfonylmethyl)pyrazol-4-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-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 164548326) is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(methylsulfonylmethyl)pyrazol-4-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-[1-(methylsulfonylmethyl)pyrazol-4-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-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3cnn(CS(C)(=O)=O)c3)sc12.
What is the InChIKey of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is VRFXDZVRFNFFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4S2/c1-17-23(9-19(10-29-17)25(36)28-7-8-33-13-18-3-5-21(33)6-4-18)32-26(37)22-12-31-35-15-24(40-27(22)35)20-11-30-34(14-20)16-41(2,38)39/h9-12,14-15,18,21H,3-8,13,16H2,1-2H3,(H,28,36)(H,32,37).
What are the key properties of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(methylsulfonylmethyl)pyrazol-4-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-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-[1-(methylsulfonylmethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 164548326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).