(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide

C16H16N6O2S — CID 25332157

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
SMILESCC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H16N6O2S/c1-3-12(14(23)18-13-8-9(2)24-21-13)25-16-20-19-15-17-10-6-4-5-7-11(10)22(15)16/h4-8,12H,3H2,1-2H3,(H,17,19)(H,18,21,23)/t12-/m0/s1
InChIKeyZHWFYIONFAZQAP-LBPRGKRZSA-N
MW356.41 g/mol
LogP3.02
Rot. Bonds5

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide (PubChem CID 25332157) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
PubChem CID25332157
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
SMILESCC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H16N6O2S/c1-3-12(14(23)18-13-8-9(2)24-21-13)25-16-20-19-15-17-10-6-4-5-7-11(10)22(15)16/h4-8,12H,3H2,1-2H3,(H,17,19)(H,18,21,23)/t12-/m0/s1
InChIKeyZHWFYIONFAZQAP-LBPRGKRZSA-N
XLogP3.02
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332156
(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25340361
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 784165
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1160471
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanamide
CID 51263679
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040981
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 51074093
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 41195529
(2R)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 41195533
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 2915989
N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
CID 16958410
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3985436

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide (CID 25332157) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide is CC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1cc(C)on1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
The InChIKey is ZHWFYIONFAZQAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-3-12(14(23)18-13-8-9(2)24-21-13)25-16-20-19-15-17-10-6-4-5-7-11(10)22(15)16/h4-8,12H,3H2,1-2H3,(H,17,19)(H,18,21,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide has a molecular weight of 356.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide is sourced from PubChem (CID 25332157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).