1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C21H22F3N3O3S — CID 158789421

About 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 158789421) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• PubChem CID: 158789421
• Molecular Formula: C21H22F3N3O3S
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.13
• IUPAC Name: 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• SMILES: COCc1ncc(CC(=O)Cc2cnc3sc(C)nc3c2[C@H](C)OC)cc1C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O3S/c1-11(30-4)18-14(9-26-20-19(18)27-12(2)31-20)7-15(28)5-13-6-16(21(22,23)24)17(10-29-3)25-8-13/h6,8-9,11H,5,7,10H2,1-4H3/t11-/m0/s1
• InChIKey: ISBVMMKKRPXAFK-NSHDSACASA-N
• XLogP: 4.62
• TPSA: 74.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The IUPAC name of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 158789421) is 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The canonical SMILES for 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is COCc1ncc(CC(=O)Cc2cnc3sc(C)nc3c2[C@H](C)OC)cc1C(F)(F)F.

What is the InChIKey of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The InChIKey is ISBVMMKKRPXAFK-NSHDSACASA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-11(30-4)18-14(9-26-20-19(18)27-12(2)31-20)7-15(28)5-13-6-16(21(22,23)24)17(10-29-3)25-8-13/h6,8-9,11H,5,7,10H2,1-4H3/t11-/m0/s1.

What are the key properties of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 453.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(methoxymethyl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 158789421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).