N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide

C25H28N4O2S — CID 26742386

IUPACN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)n1
InChIInChI=1S/C25H28N4O2S/c1-17-27-22(13-23(28-17)24-8-5-11-32-24)21-15-29-10-9-18(21)12-19(29)14-26-25(30)16-31-20-6-3-2-4-7-20/h2-8,11,13,18-19,21H,9-10,12,14-16H2,1H3,(H,26,30)/t18-,19+,21-/m0/s1
InChIKeyRCAIAKSXCMRVCA-ZVDOUQERSA-N
MW448.59 g/mol
LogP3.89
Rot. Bonds7

About N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide

N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (PubChem CID 26742386) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
PubChem CID26742386
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)n1
InChIInChI=1S/C25H28N4O2S/c1-17-27-22(13-23(28-17)24-8-5-11-32-24)21-15-29-10-9-18(21)12-19(29)14-26-25(30)16-31-20-6-3-2-4-7-20/h2-8,11,13,18-19,21H,9-10,12,14-16H2,1H3,(H,26,30)/t18-,19+,21-/m0/s1
InChIKeyRCAIAKSXCMRVCA-ZVDOUQERSA-N
XLogP3.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (CID 26742386) is N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The InChIKey is RCAIAKSXCMRVCA-ZVDOUQERSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17-27-22(13-23(28-17)24-8-5-11-32-24)21-15-29-10-9-18(21)12-19(29)14-26-25(30)16-31-20-6-3-2-4-7-20/h2-8,11,13,18-19,21H,9-10,12,14-16H2,1H3,(H,26,30)/t18-,19+,21-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide has a molecular weight of 448.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 26742386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).