2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide

C22H21F3N6O3S — CID 46941040

About 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide

2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 46941040) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide
• PubChem CID: 46941040
• Molecular Formula: C22H21F3N6O3S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide
• SMILES: COc1cc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)ccc1OCC(=O)N(C)C
• InChI: InChI=1S/C22H21F3N6O3S/c1-11-18(13-7-14(22(23,24)25)19(26)27-9-13)31-21(28-11)35-20(29-31)12-5-6-15(16(8-12)33-4)34-10-17(32)30(2)3/h5-9H,10H2,1-4H3,(H2,26,27)
• InChIKey: BRXLDWIKOGTBQT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 107.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide (CID 46941040) is 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide is COc1cc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)ccc1OCC(=O)N(C)C.

What is the InChIKey of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide?

The InChIKey is BRXLDWIKOGTBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-11-18(13-7-14(22(23,24)25)19(26)27-9-13)31-21(28-11)35-20(29-31)12-5-6-15(16(8-12)33-4)34-10-17(32)30(2)3/h5-9H,10H2,1-4H3,(H2,26,27).

What are the key properties of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide?

2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 506.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 46941040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).