N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide

C18H27N3O2S — CID 59436913

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)NC2CN3CCC2CC3)c1SC1CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-12-17(24-14-5-3-2-4-6-14)16(23-20-12)18(22)19-15-11-21-9-7-13(15)8-10-21/h13-15H,2-11H2,1H3,(H,19,22)
InChIKeyYCGNQROVUPIHJO-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.23
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 59436913) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID59436913
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)NC2CN3CCC2CC3)c1SC1CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-12-17(24-14-5-3-2-4-6-14)16(23-20-12)18(22)19-15-11-21-9-7-13(15)8-10-21/h13-15H,2-11H2,1H3,(H,19,22)
InChIKeyYCGNQROVUPIHJO-UHFFFAOYSA-N
XLogP3.23
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide (CID 59436913) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide is Cc1noc(C(=O)NC2CN3CCC2CC3)c1SC1CCCCC1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is YCGNQROVUPIHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-17(24-14-5-3-2-4-6-14)16(23-20-12)18(22)19-15-11-21-9-7-13(15)8-10-21/h13-15H,2-11H2,1H3,(H,19,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 59436913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).