4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

C21H22N4OS — CID 18383241

IUPAC4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3cc(C#N)ccn3)cc2)C2CCN1CC2
InChIInChI=1S/C21H22N4OS/c1-14-20(16-7-10-25(14)11-8-16)24-21(26)17-2-4-18(5-3-17)27-19-12-15(13-22)6-9-23-19/h2-6,9,12,14,16,20H,7-8,10-11H2,1H3,(H,24,26)
InChIKeySWPVULRGSXDLCB-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.32
Rot. Bonds4

About 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (PubChem CID 18383241) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
PubChem CID18383241
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3cc(C#N)ccn3)cc2)C2CCN1CC2
InChIInChI=1S/C21H22N4OS/c1-14-20(16-7-10-25(14)11-8-16)24-21(26)17-2-4-18(5-3-17)27-19-12-15(13-22)6-9-23-19/h2-6,9,12,14,16,20H,7-8,10-11H2,1H3,(H,24,26)
InChIKeySWPVULRGSXDLCB-UHFFFAOYSA-N
XLogP3.32
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The IUPAC name of 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (CID 18383241) is 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.
What is the SMILES notation for 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The canonical SMILES for 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is CC1C(NC(=O)c2ccc(Sc3cc(C#N)ccn3)cc2)C2CCN1CC2.
What is the InChIKey of 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The InChIKey is SWPVULRGSXDLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-20(16-7-10-25(14)11-8-16)24-21(26)17-2-4-18(5-3-17)27-19-12-15(13-22)6-9-23-19/h2-6,9,12,14,16,20H,7-8,10-11H2,1H3,(H,24,26).
What are the key properties of 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide has a molecular weight of 378.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is sourced from PubChem (CID 18383241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).