4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C22H26N4O2S — CID 22897186

IUPAC4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)Nc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)nc1
InChIInChI=1S/C22H26N4O2S/c1-14-21(16-9-11-26(14)12-10-16)25-22(28)17-3-6-19(7-4-17)29-20-8-5-18(13-23-20)24-15(2)27/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,24,27)(H,25,28)/t14-,21-/m0/s1
InChIKeyWKUNPKSTCXAJNS-QKKBWIMNSA-N
MW410.54 g/mol
LogP3.40
Rot. Bonds5

About 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 22897186) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID22897186
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)Nc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)nc1
InChIInChI=1S/C22H26N4O2S/c1-14-21(16-9-11-26(14)12-10-16)25-22(28)17-3-6-19(7-4-17)29-20-8-5-18(13-23-20)24-15(2)27/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,24,27)(H,25,28)/t14-,21-/m0/s1
InChIKeyWKUNPKSTCXAJNS-QKKBWIMNSA-N
XLogP3.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

5-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182691
5-pyridin-2-yl-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 44402005
5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 71459157
5-Pyridin-2-yl-thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 10267729
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11983345
N-(2-aminophenyl)-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 20786052
5-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182692
N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 46852773
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50914163
N-[(3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71463349
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide
CID 403324
4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10044336

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 22897186) is 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is CC(=O)Nc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)nc1.
What is the InChIKey of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is WKUNPKSTCXAJNS-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-21(16-9-11-26(14)12-10-16)25-22(28)17-3-6-19(7-4-17)29-20-8-5-18(13-23-20)24-15(2)27/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,24,27)(H,25,28)/t14-,21-/m0/s1.
What are the key properties of 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 410.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 22897186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).