2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

C19H28F3N3O5S — CID 155837747

IUPAC2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@@H]1OC[C@H]2CN(Cc3nc(C)cs3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-12-11-24-17(19-12)9-20-5-3-14-13(8-20)10-23-15(14)7-16(21)18-4-6-22-2;3-2(4,5)1(6)7/h11,13-15H,3-10H2,1-2H3,(H,18,21);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyQJXDCAKFZIJBLI-QRWISWEOSA-N
MW467.51 g/mol
LogP2.07
Rot. Bonds7

About 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155837747) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155837747
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC Name2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@@H]1OC[C@H]2CN(Cc3nc(C)cs3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-12-11-24-17(19-12)9-20-5-3-14-13(8-20)10-23-15(14)7-16(21)18-4-6-22-2;3-2(4,5)1(6)7/h11,13-15H,3-10H2,1-2H3,(H,18,21);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyQJXDCAKFZIJBLI-QRWISWEOSA-N
XLogP2.07
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155837747) is 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C[C@@H]1OC[C@H]2CN(Cc3nc(C)cs3)CC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QJXDCAKFZIJBLI-QRWISWEOSA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-12-11-24-17(19-12)9-20-5-3-14-13(8-20)10-23-15(14)7-16(21)18-4-6-22-2;3-2(4,5)1(6)7/h11,13-15H,3-10H2,1-2H3,(H,18,21);(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).