2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

C18H16N6O3S2 — CID 2116767

About 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 2116767) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
• PubChem CID: 2116767
• Molecular Formula: C18H16N6O3S2
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.07
• IUPAC Name: 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
• SMILES: COc1ccc(Nc2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)s2)cc1
• InChI: InChI=1S/C18H16N6O3S2/c1-27-12-5-2-10(3-6-12)20-17-23-24-18(29-17)28-9-15(25)19-11-4-7-13-14(8-11)22-16(26)21-13/h2-8H,9H2,1H3,(H,19,25)(H,20,23)(H2,21,22,26)
• InChIKey: HDYKCUIDUWNPRZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 124.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?

The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (CID 2116767) is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?

The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is COc1ccc(Nc2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)s2)cc1.

What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?

The InChIKey is HDYKCUIDUWNPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-27-12-5-2-10(3-6-12)20-17-23-24-18(29-17)28-9-15(25)19-11-4-7-13-14(8-11)22-16(26)21-13/h2-8H,9H2,1H3,(H,19,25)(H,20,23)(H2,21,22,26).

What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 428.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 2116767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).