(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)

C19H25F6N3O7S — CID 127023363

IUPAC(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)
SMILESCOCCNC(=O)[C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.2C2HF3O2/c1-20-6-3-17-15(19)12-8-18(10-14-16-4-7-22-14)9-13-11(12)2-5-21-13;2*3-2(4,5)1(6)7/h4,7,11-13H,2-3,5-6,8-10H2,1H3,(H,17,19);2*(H,6,7)/t11-,12-,13+;;/m0../s1
InChIKeyISCBHMMRKKDWPS-SIPKHNMSSA-N
MW553.48 g/mol
LogP2.01
Rot. Bonds6

About (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)

(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) (PubChem CID 127023363) has the molecular formula C19H25F6N3O7S and a molecular weight of 553.48 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID127023363
Molecular FormulaC19H25F6N3O7S
Molecular Weight553.48 g/mol
Exact Mass553.13
IUPAC Name(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)
SMILESCOCCNC(=O)[C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.2C2HF3O2/c1-20-6-3-17-15(19)12-8-18(10-14-16-4-7-22-14)9-13-11(12)2-5-21-13;2*3-2(4,5)1(6)7/h4,7,11-13H,2-3,5-6,8-10H2,1H3,(H,17,19);2*(H,6,7)/t11-,12-,13+;;/m0../s1
InChIKeyISCBHMMRKKDWPS-SIPKHNMSSA-N
XLogP2.01
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is COCCNC(=O)[C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (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)?
The InChIKey is ISCBHMMRKKDWPS-SIPKHNMSSA-N. The full InChI is InChI=1S/C15H23N3O3S.2C2HF3O2/c1-20-6-3-17-15(19)12-8-18(10-14-16-4-7-22-14)9-13-11(12)2-5-21-13;2*3-2(4,5)1(6)7/h4,7,11-13H,2-3,5-6,8-10H2,1H3,(H,17,19);2*(H,6,7)/t11-,12-,13+;;/m0../s1.
What are the key properties of (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)?
(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) has a molecular weight of 553.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 127023363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).