(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O7S — CID 155824687

IUPAC(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNC(=O)[C@@H]1CN(Cc2scnc2C)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.2C2HF3O2/c1-11-15(23-10-18-11)9-19-7-13(16(20)17-4-6-21-2)12-3-5-22-14(12)8-19;2*3-2(4,5)1(6)7/h10,12-14H,3-9H2,1-2H3,(H,17,20);2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyFVJFYOLXRDVRKY-BCIMQBNMSA-N
MW567.51 g/mol
LogP2.32
Rot. Bonds6

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

(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824687) has the molecular formula C20H27F6N3O7S and a molecular weight of 567.51 g/mol. Its IUPAC name is (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824687
Molecular FormulaC20H27F6N3O7S
Molecular Weight567.51 g/mol
Exact Mass567.15
IUPAC Name(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNC(=O)[C@@H]1CN(Cc2scnc2C)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.2C2HF3O2/c1-11-15(23-10-18-11)9-19-7-13(16(20)17-4-6-21-2)12-3-5-22-14(12)8-19;2*3-2(4,5)1(6)7/h10,12-14H,3-9H2,1-2H3,(H,17,20);2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyFVJFYOLXRDVRKY-BCIMQBNMSA-N
XLogP2.32
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155824687) is (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCNC(=O)[C@@H]1CN(Cc2scnc2C)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVJFYOLXRDVRKY-BCIMQBNMSA-N. The full InChI is InChI=1S/C16H25N3O3S.2C2HF3O2/c1-11-15(23-10-18-11)9-19-7-13(16(20)17-4-6-21-2)12-3-5-22-14(12)8-19;2*3-2(4,5)1(6)7/h10,12-14H,3-9H2,1-2H3,(H,17,20);2*(H,6,7)/t12-,13+,14+;;/m0../s1.
What are the key properties of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).