4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

C19H20N4OS2 — CID 18383248

IUPAC4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3cnc(C#N)s3)cc2)C2CCN1CC2
InChIInChI=1S/C19H20N4OS2/c1-12-18(13-6-8-23(12)9-7-13)22-19(24)14-2-4-15(5-3-14)25-17-11-21-16(10-20)26-17/h2-5,11-13,18H,6-9H2,1H3,(H,22,24)
InChIKeyWJNROJDXJNOPID-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.38
Rot. Bonds4

About 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (PubChem CID 18383248) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
PubChem CID18383248
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3cnc(C#N)s3)cc2)C2CCN1CC2
InChIInChI=1S/C19H20N4OS2/c1-12-18(13-6-8-23(12)9-7-13)22-19(24)14-2-4-15(5-3-14)25-17-11-21-16(10-20)26-17/h2-5,11-13,18H,6-9H2,1H3,(H,22,24)
InChIKeyWJNROJDXJNOPID-UHFFFAOYSA-N
XLogP3.38
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-cyano-1,3-thiazol-5-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383246
5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18182050
4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383241
4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18399843
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide
CID 18383889
4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897021
4-[(5-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897186
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide
CID 22897082
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide
CID 18383644
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-(3-methylphenyl)sulfanyl-1,3-thiazole-2-carboxamide
CID 18181175
4-[(5-cyano-1,3-oxazol-2-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383958

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The IUPAC name of 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (CID 18383248) is 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.
What is the SMILES notation for 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The canonical SMILES for 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is CC1C(NC(=O)c2ccc(Sc3cnc(C#N)s3)cc2)C2CCN1CC2.
What is the InChIKey of 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The InChIKey is WJNROJDXJNOPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-12-18(13-6-8-23(12)9-7-13)22-19(24)14-2-4-15(5-3-14)25-17-11-21-16(10-20)26-17/h2-5,11-13,18H,6-9H2,1H3,(H,22,24).
What are the key properties of 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide has a molecular weight of 384.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is sourced from PubChem (CID 18383248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).