N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H22F3N3O4S — CID 90602511

About N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90602511) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 90602511
• Molecular Formula: C22H22F3N3O4S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.13
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC1Oc2ccccc2OC1C(=O)N(CCN(C)C)c1nc2ccc(OC(F)(F)F)cc2s1
• InChI: InChI=1S/C22H22F3N3O4S/c1-13-19(31-17-7-5-4-6-16(17)30-13)20(29)28(11-10-27(2)3)21-26-15-9-8-14(12-18(15)33-21)32-22(23,24)25/h4-9,12-13,19H,10-11H2,1-3H3
• InChIKey: URMVJVDDYTZTMX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90602511) is N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)N(CCN(C)C)c1nc2ccc(OC(F)(F)F)cc2s1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is URMVJVDDYTZTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-13-19(31-17-7-5-4-6-16(17)30-13)20(29)28(11-10-27(2)3)21-26-15-9-8-14(12-18(15)33-21)32-22(23,24)25/h4-9,12-13,19H,10-11H2,1-3H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).