2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide

C18H14ClN7O2S — CID 88981784

About 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide

2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide (PubChem CID 88981784) has the molecular formula C18H14ClN7O2S and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
• PubChem CID: 88981784
• Molecular Formula: C18H14ClN7O2S
• Molecular Weight: 427.88 g/mol
• Exact Mass: 427.06
• IUPAC Name: 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
• SMILES: Cn1cc(-c2cc(Cl)c3nc(Cc4nnc(CC(=O)NCC#N)o4)sc3c2)cn1
• InChI: InChI=1S/C18H14ClN7O2S/c1-26-9-11(8-22-26)10-4-12(19)18-13(5-10)29-17(23-18)7-16-25-24-15(28-16)6-14(27)21-3-2-20/h4-5,8-9H,3,6-7H2,1H3,(H,21,27)
• InChIKey: QPDKFGHSYGCWSN-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 122.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.88
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?

The IUPAC name of 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide (CID 88981784) is 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide.

What is the SMILES notation for 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?

The canonical SMILES for 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide is Cn1cc(-c2cc(Cl)c3nc(Cc4nnc(CC(=O)NCC#N)o4)sc3c2)cn1.

What is the InChIKey of 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?

The InChIKey is QPDKFGHSYGCWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O2S/c1-26-9-11(8-22-26)10-4-12(19)18-13(5-10)29-17(23-18)7-16-25-24-15(28-16)6-14(27)21-3-2-20/h4-5,8-9H,3,6-7H2,1H3,(H,21,27).

What are the key properties of 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?

2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide has a molecular weight of 427.88 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 88981784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).