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

C19H27F6N3O5S — CID 155836778

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

(4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836778) has the molecular formula C19H27F6N3O5S and a molecular weight of 523.50 g/mol. Its IUPAC name is (4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155836778
• Molecular Formula: C19H27F6N3O5S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.16
• IUPAC Name: (4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](N(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N3OS.2C2HF3O2/c1-11-14(20-10-16-11)9-18-7-12-5-4-6-19-15(12)13(8-18)17(2)3;2*3-2(4,5)1(6)7/h10,12-13,15H,4-9H2,1-3H3;2*(H,6,7)/t12-,13+,15-;;/m0../s1
• InChIKey: HMYOXPCKTPIJPR-BEGJWQKHSA-N
• XLogP: 3.26
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155836778) is (4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is HMYOXPCKTPIJPR-BEGJWQKHSA-N. The full InChI is InChI=1S/C15H25N3OS.2C2HF3O2/c1-11-14(20-10-16-11)9-18-7-12-5-4-6-19-15(12)13(8-18)17(2)3;2*3-2(4,5)1(6)7/h10,12-13,15H,4-9H2,1-3H3;2*(H,6,7)/t12-,13+,15-;;/m0../s1.

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

(4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).