(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 155827993

IUPAC(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-21-8-4-18-16(20)12-3-7-22-14-2-6-19(10-13(12)14)11-15-17-5-9-23-15;3-2(4,5)1(6)7/h5,9,12-14H,2-4,6-8,10-11H2,1H3,(H,18,20);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyALGXNOWDQJWUOP-MBLYYGPHSA-N
MW453.48 g/mol
LogP1.77
Rot. Bonds6

About (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827993) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827993
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-21-8-4-18-16(20)12-3-7-22-14-2-6-19(10-13(12)14)11-15-17-5-9-23-15;3-2(4,5)1(6)7/h5,9,12-14H,2-4,6-8,10-11H2,1H3,(H,18,20);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyALGXNOWDQJWUOP-MBLYYGPHSA-N
XLogP1.77
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97364549
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023154
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023363
N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828139
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828403
2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155831559
2-methyl-N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 155832111
N-[[(1R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155835147
(4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155839020
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155840612
(4R,4aR,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155844878
(3R,4aR,8aS)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155848738

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155827993) is (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ALGXNOWDQJWUOP-MBLYYGPHSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-21-8-4-18-16(20)12-3-7-22-14-2-6-19(10-13(12)14)11-15-17-5-9-23-15;3-2(4,5)1(6)7/h5,9,12-14H,2-4,6-8,10-11H2,1H3,(H,18,20);(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).