N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

C18H24N4OS — CID 40779379

IUPACN-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C
InChIInChI=1S/C18H24N4OS/c1-12(23)19-10-14-8-13-5-6-22(14)11-15(13)17-9-16(20-21(17)2)18-4-3-7-24-18/h3-4,7,9,13-15H,5-6,8,10-11H2,1-2H3,(H,19,23)/t13-,14+,15-/m0/s1
InChIKeyKCMJXWHIEPVNEW-ZNMIVQPWSA-N
MW344.48 g/mol
LogP2.46
Rot. Bonds4

About N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 40779379) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID40779379
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C
InChIInChI=1S/C18H24N4OS/c1-12(23)19-10-14-8-13-5-6-22(14)11-15(13)17-9-16(20-21(17)2)18-4-3-7-24-18/h3-4,7,9,13-15H,5-6,8,10-11H2,1-2H3,(H,19,23)/t13-,14+,15-/m0/s1
InChIKeyKCMJXWHIEPVNEW-ZNMIVQPWSA-N
XLogP2.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 40779379) is N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is CC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nn1C.
What is the InChIKey of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is KCMJXWHIEPVNEW-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12(23)19-10-14-8-13-5-6-22(14)11-15(13)17-9-16(20-21(17)2)18-4-3-7-24-18/h3-4,7,9,13-15H,5-6,8,10-11H2,1-2H3,(H,19,23)/t13-,14+,15-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 344.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 40779379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).