4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C21H23N3O2S — CID 18337451

IUPAC4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)cn1
InChIInChI=1S/C21H23N3O2S/c1-14(25)19-7-6-18(12-22-19)27-17-4-2-16(3-5-17)21(26)23-20-13-24-10-8-15(20)9-11-24/h2-7,12,15,20H,8-11,13H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyCPSXEXQCKGSISV-FQEVSTJZSA-N
MW381.50 g/mol
LogP3.26
Rot. Bonds5

About 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 18337451) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID18337451
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)cn1
InChIInChI=1S/C21H23N3O2S/c1-14(25)19-7-6-18(12-22-19)27-17-4-2-16(3-5-17)21(26)23-20-13-24-10-8-15(20)9-11-24/h2-7,12,15,20H,8-11,13H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyCPSXEXQCKGSISV-FQEVSTJZSA-N
XLogP3.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
4-(5-acetylfuran-2-yl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383861
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2-methoxy-1H-imidazol-5-yl)sulfanyl]benzamide
CID 10291907
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
CID 22045891
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3,4-oxadiazol-2-ylsulfanyl)benzamide
CID 18383636
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180951
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
4-[(6-acetyl-2-pyridinyl)oxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383723

Frequently Asked Questions

What is the IUPAC name of 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 18337451) is 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is CC(=O)c1ccc(Sc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)cn1.
What is the InChIKey of 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is CPSXEXQCKGSISV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14(25)19-7-6-18(12-22-19)27-17-4-2-16(3-5-17)21(26)23-20-13-24-10-8-15(20)9-11-24/h2-7,12,15,20H,8-11,13H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 381.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 18337451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).