2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C22H18F3N3O4S — CID 90602369

About 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 90602369) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 90602369
• Molecular Formula: C22H18F3N3O4S
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.10
• IUPAC Name: 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• SMILES: O=C(Cc1noc2ccccc12)N(CC1CCCO1)c1nc2ccc(OC(F)(F)F)cc2s1
• InChI: InChI=1S/C22H18F3N3O4S/c23-22(24,25)31-13-7-8-16-19(10-13)33-21(26-16)28(12-14-4-3-9-30-14)20(29)11-17-15-5-1-2-6-18(15)32-27-17/h1-2,5-8,10,14H,3-4,9,11-12H2
• InChIKey: WUOAFFMETIGBII-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 90602369) is 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is O=C(Cc1noc2ccccc12)N(CC1CCCO1)c1nc2ccc(OC(F)(F)F)cc2s1.

What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is WUOAFFMETIGBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c23-22(24,25)31-13-7-8-16-19(10-13)33-21(26-16)28(12-14-4-3-9-30-14)20(29)11-17-15-5-1-2-6-18(15)32-27-17/h1-2,5-8,10,14H,3-4,9,11-12H2.

What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 477.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 90602369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).