N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

C22H20N6O2S — CID 43816368

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2c3ccccc3n3c(SCC(=O)Nc4cc(C)on4)nnc23)cc1
InChIInChI=1S/C22H20N6O2S/c1-14-7-9-16(10-8-14)12-27-17-5-3-4-6-18(17)28-21(27)24-25-22(28)31-13-20(29)23-19-11-15(2)30-26-19/h3-11H,12-13H2,1-2H3,(H,23,26,29)
InChIKeyJSNFCDLKBLJXIJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.07
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (PubChem CID 43816368) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
PubChem CID43816368
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2c3ccccc3n3c(SCC(=O)Nc4cc(C)on4)nnc23)cc1
InChIInChI=1S/C22H20N6O2S/c1-14-7-9-16(10-8-14)12-27-17-5-3-4-6-18(17)28-21(27)24-25-22(28)31-13-20(29)23-19-11-15(2)30-26-19/h3-11H,12-13H2,1-2H3,(H,23,26,29)
InChIKeyJSNFCDLKBLJXIJ-UHFFFAOYSA-N
XLogP4.07
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3226382
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226373
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
N-(2,4-difluorophenyl)-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 4855884
N-butyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2628963
N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226346
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2609434
N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50830476
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16515981
N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2773071

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (CID 43816368) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is Cc1ccc(Cn2c3ccccc3n3c(SCC(=O)Nc4cc(C)on4)nnc23)cc1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The InChIKey is JSNFCDLKBLJXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-14-7-9-16(10-8-14)12-27-17-5-3-4-6-18(17)28-21(27)24-25-22(28)31-13-20(29)23-19-11-15(2)30-26-19/h3-11H,12-13H2,1-2H3,(H,23,26,29).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide has a molecular weight of 432.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 43816368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).