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

C18H25F6N3O5S — CID 155861898

About (4aS,8R,8aS)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861898) has the molecular formula C18H25F6N3O5S and a molecular weight of 509.47 g/mol. Its IUPAC name is (4aS,8R,8aS)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861898
• Molecular Formula: C18H25F6N3O5S
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.14
• IUPAC Name: (4aS,8R,8aS)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H23N3OS.2C2HF3O2/c1-16(2)12-9-17(10-13-15-5-7-19-13)8-11-4-3-6-18-14(11)12;2*3-2(4,5)1(6)7/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3;2*(H,6,7)/t11-,12+,14-;;/m0../s1
• InChIKey: FJZOWVIQBFPGEB-APQIITSESA-N
• XLogP: 2.95
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	2.95
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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155861898) is (4aS,8R,8aS)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21.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-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FJZOWVIQBFPGEB-APQIITSESA-N. The full InChI is InChI=1S/C14H23N3OS.2C2HF3O2/c1-16(2)12-9-17(10-13-15-5-7-19-13)8-11-4-3-6-18-14(11)12;2*3-2(4,5)1(6)7/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3;2*(H,6,7)/t11-,12+,14-;;/m0../s1.

What are the key properties of (4aS,8R,8aS)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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 509.47 g/mol, XLogP of 2.95, 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-(1,3-thiazol-2-ylmethyl)-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 155861898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).