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

C24H26N4OS — CID 26742400

IUPACN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)n1
InChIInChI=1S/C24H26N4OS/c1-16-26-21(13-22(27-16)23-8-5-11-30-23)20-15-28-10-9-18(20)12-19(28)14-25-24(29)17-6-3-2-4-7-17/h2-8,11,13,18-20H,9-10,12,14-15H2,1H3,(H,25,29)/t18-,19+,20-/m0/s1
InChIKeyUPDCEOHKRCPDKM-ZCNNSNEGSA-N
MW418.57 g/mol
LogP4.12
Rot. Bonds5

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

N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 26742400) has the molecular formula C24H26N4OS and a molecular weight of 418.57 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]benzamide.

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]benzamide
PubChem CID26742400
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)n1
InChIInChI=1S/C24H26N4OS/c1-16-26-21(13-22(27-16)23-8-5-11-30-23)20-15-28-10-9-18(20)12-19(28)14-25-24(29)17-6-3-2-4-7-17/h2-8,11,13,18-20H,9-10,12,14-15H2,1H3,(H,25,29)/t18-,19+,20-/m0/s1
InChIKeyUPDCEOHKRCPDKM-ZCNNSNEGSA-N
XLogP4.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.12
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-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
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]benzamide (CID 26742400) is N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.
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]benzamide?
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]benzamide is Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)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]benzamide?
The InChIKey is UPDCEOHKRCPDKM-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-26-21(13-22(27-16)23-8-5-11-30-23)20-15-28-10-9-18(20)12-19(28)14-25-24(29)17-6-3-2-4-7-17/h2-8,11,13,18-20H,9-10,12,14-15H2,1H3,(H,25,29)/t18-,19+,20-/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]benzamide?
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 418.57 g/mol, XLogP of 4.12, 5 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-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 26742400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).