2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide

C23H27N3O2S — CID 46546742

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N3O2S/c1-14(2)18-8-10-19(11-9-18)15(3)25-22(27)20-7-6-12-24-23(20)29-13-21-16(4)26-28-17(21)5/h6-12,14-15H,13H2,1-5H3,(H,25,27)
InChIKeyPGAGAIKUTNCEQE-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.59
Rot. Bonds7

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 46546742) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
PubChem CID46546742
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N3O2S/c1-14(2)18-8-10-19(11-9-18)15(3)25-22(27)20-7-6-12-24-23(20)29-13-21-16(4)26-28-17(21)5/h6-12,14-15H,13H2,1-5H3,(H,25,27)
InChIKeyPGAGAIKUTNCEQE-UHFFFAOYSA-N
XLogP5.59
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55523986
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide
CID 29363996
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-3-carboxamide
CID 134030763
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 25475060
N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112761862
N-(2,3-dichlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55374437
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N'-(pyridine-3-carbonyl)pyridine-3-carbohydrazide
CID 46529148
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyridine-3-carboxamide
CID 24644198
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 29362543
ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 18194394
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 42939342
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9306863

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide (CID 46546742) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide is Cc1noc(C)c1CSc1ncccc1C(=O)NC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is PGAGAIKUTNCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14(2)18-8-10-19(11-9-18)15(3)25-22(27)20-7-6-12-24-23(20)29-13-21-16(4)26-28-17(21)5/h6-12,14-15H,13H2,1-5H3,(H,25,27).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46546742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).