6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O6S — CID 155827960

About 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827960) has the molecular formula C23H27F6N3O6S and a molecular weight of 587.54 g/mol. Its IUPAC name is 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827960
• Molecular Formula: C23H27F6N3O6S
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.15
• IUPAC Name: 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CCC2OCCCC2(COc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O2S.2C2HF3O2/c1-15-17(25-14-21-15)11-22-8-5-18-19(12-22,6-3-9-23-18)13-24-16-4-2-7-20-10-16;2*3-2(4,5)1(6)7/h2,4,7,10,14,18H,3,5-6,8-9,11-13H2,1H3;2*(H,6,7)
• InChIKey: IKXQVRDZSKTYIM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155827960) is 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CCC2OCCCC2(COc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IKXQVRDZSKTYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.2C2HF3O2/c1-15-17(25-14-21-15)11-22-8-5-18-19(12-22,6-3-9-23-18)13-24-16-4-2-7-20-10-16;2*3-2(4,5)1(6)7/h2,4,7,10,14,18H,3,5-6,8-9,11-13H2,1H3;2*(H,6,7).

What are the key properties of 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).