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

C18H20ClN3O2S — CID 18180978

IUPAC5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide
SMILESCC1C(NC(=O)c2ncc(Sc3ccc(Cl)cc3)o2)C2CCN1CC2
InChIInChI=1S/C18H20ClN3O2S/c1-11-16(12-6-8-22(11)9-7-12)21-17(23)18-20-10-15(24-18)25-14-4-2-13(19)3-5-14/h2-5,10-12,16H,6-9H2,1H3,(H,21,23)
InChIKeyNAWKOTNJNXVQDA-UHFFFAOYSA-N
MW377.90 g/mol
LogP3.69
Rot. Bonds4

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

5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide (PubChem CID 18180978) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide
PubChem CID18180978
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide
SMILESCC1C(NC(=O)c2ncc(Sc3ccc(Cl)cc3)o2)C2CCN1CC2
InChIInChI=1S/C18H20ClN3O2S/c1-11-16(12-6-8-22(11)9-7-12)21-17(23)18-20-10-15(24-18)25-14-4-2-13(19)3-5-14/h2-5,10-12,16H,6-9H2,1H3,(H,21,23)
InChIKeyNAWKOTNJNXVQDA-UHFFFAOYSA-N
XLogP3.69
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide (CID 18180978) is 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide is CC1C(NC(=O)c2ncc(Sc3ccc(Cl)cc3)o2)C2CCN1CC2.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide?
The InChIKey is NAWKOTNJNXVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-11-16(12-6-8-22(11)9-7-12)21-17(23)18-20-10-15(24-18)25-14-4-2-13(19)3-5-14/h2-5,10-12,16H,6-9H2,1H3,(H,21,23).
What are the key properties of 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide?
5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide has a molecular weight of 377.90 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 18180978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).