(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6S — CID 155824065

About (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824065) has the molecular formula C21H29F6N3O6S and a molecular weight of 565.53 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824065
• Molecular Formula: C21H29F6N3O6S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.17
• IUPAC Name: (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3O2S.2C2HF3O2/c1-13-16(23-12-18-13)11-19-9-14-3-2-6-22-17(14)15(10-19)20-4-7-21-8-5-20;2*3-2(4,5)1(6)7/h12,14-15,17H,2-11H2,1H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1
• InChIKey: LSACQIFBQDSPLQ-WMIKHVLESA-N
• XLogP: 3.03
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155824065) is (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LSACQIFBQDSPLQ-WMIKHVLESA-N. The full InChI is InChI=1S/C17H27N3O2S.2C2HF3O2/c1-13-16(23-12-18-13)11-19-9-14-3-2-6-22-17(14)15(10-19)20-4-7-21-8-5-20;2*3-2(4,5)1(6)7/h12,14-15,17H,2-11H2,1H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1.

What are the key properties of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.53 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).