2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C17H18N8OS2 — CID 644520

IUPAC2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1
InChIInChI=1S/C17H18N8OS2/c1-10-21-23-16(28-10)20-15(26)9-27-17-24-22-14(25(17)2)8-7-13-18-11-5-3-4-6-12(11)19-13/h3-6H,7-9H2,1-2H3,(H,18,19)(H,20,23,26)
InChIKeyGAVFOQXGKJGRHC-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.37
Rot. Bonds7

About 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 644520) has the molecular formula C17H18N8OS2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID644520
Molecular FormulaC17H18N8OS2
Molecular Weight414.52 g/mol
Exact Mass414.10
IUPAC Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1
InChIInChI=1S/C17H18N8OS2/c1-10-21-23-16(28-10)20-15(26)9-27-17-24-22-14(25(17)2)8-7-13-18-11-5-3-4-6-12(11)19-13/h3-6H,7-9H2,1-2H3,(H,18,19)(H,20,23,26)
InChIKeyGAVFOQXGKJGRHC-UHFFFAOYSA-N
XLogP2.37
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 644520) is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1.
What is the InChIKey of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is GAVFOQXGKJGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8OS2/c1-10-21-23-16(28-10)20-15(26)9-27-17-24-22-14(25(17)2)8-7-13-18-11-5-3-4-6-12(11)19-13/h3-6H,7-9H2,1-2H3,(H,18,19)(H,20,23,26).
What are the key properties of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 414.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 644520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).