2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide

C19H27N3O2S — CID 29363996

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide
SMILESCCCCC[C@H](C)NC(=O)c1cccnc1SCc1c(C)noc1C
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-9-13(2)21-18(23)16-10-8-11-20-19(16)25-12-17-14(3)22-24-15(17)4/h8,10-11,13H,5-7,9,12H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeySFCUPZIXWKDCIJ-ZDUSSCGKSA-N
MW361.51 g/mol
LogP4.68
Rot. Bonds9

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide (PubChem CID 29363996) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide
PubChem CID29363996
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide
SMILESCCCCC[C@H](C)NC(=O)c1cccnc1SCc1c(C)noc1C
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-9-13(2)21-18(23)16-10-8-11-20-19(16)25-12-17-14(3)22-24-15(17)4/h8,10-11,13H,5-7,9,12H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeySFCUPZIXWKDCIJ-ZDUSSCGKSA-N
XLogP4.68
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
CID 46546742
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 25475060
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55523986
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9306869
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'-(pyridine-3-carbonyl)pyridine-3-carbohydrazide
CID 46529148
ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 18194394
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyridine-3-carboxamide
CID 24644198
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 99845318
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 51953591
N-(2,3-dichlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55374437
N-[4-(diethylcarbamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 30888639

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide (CID 29363996) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide is CCCCC[C@H](C)NC(=O)c1cccnc1SCc1c(C)noc1C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide?
The InChIKey is SFCUPZIXWKDCIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-5-6-7-9-13(2)21-18(23)16-10-8-11-20-19(16)25-12-17-14(3)22-24-15(17)4/h8,10-11,13H,5-7,9,12H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 4.68, 9 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-[(2S)-heptan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 29363996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).