2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide

C17H16N6O2S2 — CID 42396338

About 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide

2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 42396338) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 42396338
• Molecular Formula: C17H16N6O2S2
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.08
• IUPAC Name: 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1nnc(SCCNC(=O)c2coc(Cn3cnc4ccccc43)n2)s1
• InChI: InChI=1S/C17H16N6O2S2/c1-11-21-22-17(27-11)26-7-6-18-16(24)13-9-25-15(20-13)8-23-10-19-12-4-2-3-5-14(12)23/h2-5,9-10H,6-8H2,1H3,(H,18,24)
• InChIKey: HWQJEXZYVSJABT-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide (CID 42396338) is 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide is Cc1nnc(SCCNC(=O)c2coc(Cn3cnc4ccccc43)n2)s1.

What is the InChIKey of 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is HWQJEXZYVSJABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-11-21-22-17(27-11)26-7-6-18-16(24)13-9-25-15(20-13)8-23-10-19-12-4-2-3-5-14(12)23/h2-5,9-10H,6-8H2,1H3,(H,18,24).

What are the key properties of 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?

2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42396338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).