2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide

C20H25N5O2S — CID 17446892

IUPAC2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
SMILESCCCCC(Sc1nnc(C)n1-c1ccccc1C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H25N5O2S/c1-5-6-11-17(19(26)21-18-12-14(3)27-24-18)28-20-23-22-15(4)25(20)16-10-8-7-9-13(16)2/h7-10,12,17H,5-6,11H2,1-4H3,(H,21,24,26)
InChIKeyPPRIESBTIQWXFK-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.47
Rot. Bonds8

About 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide (PubChem CID 17446892) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
PubChem CID17446892
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
SMILESCCCCC(Sc1nnc(C)n1-c1ccccc1C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H25N5O2S/c1-5-6-11-17(19(26)21-18-12-14(3)27-24-18)28-20-23-22-15(4)25(20)16-10-8-7-9-13(16)2/h7-10,12,17H,5-6,11H2,1-4H3,(H,21,24,26)
InChIKeyPPRIESBTIQWXFK-UHFFFAOYSA-N
XLogP4.47
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 40792069
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 17441380
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]hexanamide
CID 55515866
N-(5-methyl-1,2-oxazol-3-yl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylhexanamide
CID 51317607
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 55494508
N-(5-methyl-1,2-oxazol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)hexanamide
CID 42932563
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454294
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 17481577
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 55448775
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 51074093
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 55546372

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
The IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide (CID 17446892) is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide.
What is the SMILES notation for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
The canonical SMILES for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide is CCCCC(Sc1nnc(C)n1-c1ccccc1C)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
The InChIKey is PPRIESBTIQWXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-5-6-11-17(19(26)21-18-12-14(3)27-24-18)28-20-23-22-15(4)25(20)16-10-8-7-9-13(16)2/h7-10,12,17H,5-6,11H2,1-4H3,(H,21,24,26).
What are the key properties of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide has a molecular weight of 399.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide is sourced from PubChem (CID 17446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).