N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide

C20H24N2O2S — CID 22897082

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide
SMILESCc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)o1
InChIInChI=1S/C20H24N2O2S/c1-13-3-8-18(24-13)25-17-6-4-16(5-7-17)20(23)21-19-14(2)22-11-9-15(19)10-12-22/h3-8,14-15,19H,9-12H2,1-2H3,(H,21,23)/t14-,19-/m0/s1
InChIKeyLGMVUCBQBPUUPX-LIRRHRJNSA-N
MW356.49 g/mol
LogP3.95
Rot. Bonds4

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

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide (PubChem CID 22897082) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide
PubChem CID22897082
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide
SMILESCc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)o1
InChIInChI=1S/C20H24N2O2S/c1-13-3-8-18(24-13)25-17-6-4-16(5-7-17)20(23)21-19-14(2)22-11-9-15(19)10-12-22/h3-8,14-15,19H,9-12H2,1-2H3,(H,21,23)/t14-,19-/m0/s1
InChIKeyLGMVUCBQBPUUPX-LIRRHRJNSA-N
XLogP3.95
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897021
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide
CID 18383644
4-[(5-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586
4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18399843
4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 10177968
4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383248
4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10133823
4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897053
4-[(5-methoxy-1,2-oxazol-3-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383598
5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide
CID 18180978
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide
CID 18383794

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide (CID 22897082) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide is Cc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)o1.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide?
The InChIKey is LGMVUCBQBPUUPX-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-13-3-8-18(24-13)25-17-6-4-16(5-7-17)20(23)21-19-14(2)22-11-9-15(19)10-12-22/h3-8,14-15,19H,9-12H2,1-2H3,(H,21,23)/t14-,19-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide has a molecular weight of 356.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide is sourced from PubChem (CID 22897082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).