3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide

C22H17F3N8O7S3 — CID 90056913

About 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide

3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 90056913) has the molecular formula C22H17F3N8O7S3 and a molecular weight of 658.62 g/mol. Its IUPAC name is 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 90056913
• Molecular Formula: C22H17F3N8O7S3
• Molecular Weight: 658.62 g/mol
• Exact Mass: 658.03
• IUPAC Name: 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3cccc(C(=O)Nc4nnc(C(F)(F)F)o4)c3)cc2s1
• InChI: InChI=1S/C22H17F3N8O7S3/c1-42(35,36)16(18-31-30-15(39-18)9-27-43(26,37)38)19-28-13-6-5-11(8-14(13)41-19)10-3-2-4-12(7-10)17(34)29-21-33-32-20(40-21)22(23,24)25/h2-8,16,27H,9H2,1H3,(H2,26,37,38)(H,29,33,34)
• InChIKey: ROOSQDYZQURAFZ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 226.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.62
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 90056913) is 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide is CS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3cccc(C(=O)Nc4nnc(C(F)(F)F)o4)c3)cc2s1.

What is the InChIKey of 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is ROOSQDYZQURAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O7S3/c1-42(35,36)16(18-31-30-15(39-18)9-27-43(26,37)38)19-28-13-6-5-11(8-14(13)41-19)10-3-2-4-12(7-10)17(34)29-21-33-32-20(40-21)22(23,24)25/h2-8,16,27H,9H2,1H3,(H2,26,37,38)(H,29,33,34).

What are the key properties of 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?

3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 658.62 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 90056913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).