2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C23H18N4O2S2 — CID 90500787

About 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 90500787) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 90500787
• Molecular Formula: C23H18N4O2S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.09
• IUPAC Name: 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)Nc1cccc2ccccc12
• InChI: InChI=1S/C23H18N4O2S2/c28-20(24-17-10-5-7-15-6-1-2-8-16(15)17)14-30-23-27-26-21(29-23)12-13-22-25-18-9-3-4-11-19(18)31-22/h1-11H,12-14H2,(H,24,28)
• InChIKey: BSSHUEAXINHHKY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 90500787) is 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)Nc1cccc2ccccc12.

What is the InChIKey of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The InChIKey is BSSHUEAXINHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c28-20(24-17-10-5-7-15-6-1-2-8-16(15)17)14-30-23-27-26-21(29-23)12-13-22-25-18-9-3-4-11-19(18)31-22/h1-11H,12-14H2,(H,24,28).

What are the key properties of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 446.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 90500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).