(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

C17H24F3N3O5S — CID 155828403

IUPAC(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
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3nccs3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-20-6-3-17-15(19)12-8-11-2-5-18(9-13(11)21-12)10-14-16-4-7-22-14;3-2(4,5)1(6)7/h4,7,11-13H,2-3,5-6,8-10H2,1H3,(H,17,19);(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyVOKCXSFZARHVFV-GRMSKOJTSA-N
MW439.46 g/mol
LogP1.52
Rot. Bonds6

About (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

(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 (PubChem CID 155828403) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155828403
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name(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
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3nccs3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-20-6-3-17-15(19)12-8-11-2-5-18(9-13(11)21-12)10-14-16-4-7-22-14;3-2(4,5)1(6)7/h4,7,11-13H,2-3,5-6,8-10H2,1H3,(H,17,19);(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyVOKCXSFZARHVFV-GRMSKOJTSA-N
XLogP1.52
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364865
(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
CID 97364990
[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 97366741
(2R,3aS,7aR)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366863
(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
CID 97380870
(2R,3aS,7aS)-N-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97380906
[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021291
(3aS,4R,7aS)-N-(cyclopropylmethyl)-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 127021467
[(3aS,4S,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021627
(4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022579
(2S,3aR,6aR)-N-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022920
(2R,3aS,7aS)-N-methyl-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 127022977

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3nccs3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is VOKCXSFZARHVFV-GRMSKOJTSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-20-6-3-17-15(19)12-8-11-2-5-18(9-13(11)21-12)10-14-16-4-7-22-14;3-2(4,5)1(6)7/h4,7,11-13H,2-3,5-6,8-10H2,1H3,(H,17,19);(H,6,7)/t11-,12-,13+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 439.46 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155828403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).