(3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C15H21F3N2O4S — CID 155842804

IUPAC(3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(Cc2nccs2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-2-16-11-3-6-15(9-12-14-5-8-18-12)10-4-7-17-13(10)11;3-2(4,5)1(6)7/h5,8,10-11,13H,2-4,6-7,9H2,1H3;(H,6,7)/t10-,11+,13-;/m0./s1
InChIKeyGJLVDRSRXMFXJJ-LWEGJDAASA-N
MW382.40 g/mol
LogP2.54
Rot. Bonds4

About (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

(3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155842804) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155842804
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name(3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(Cc2nccs2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-2-16-11-3-6-15(9-12-14-5-8-18-12)10-4-7-17-13(10)11;3-2(4,5)1(6)7/h5,8,10-11,13H,2-4,6-7,9H2,1H3;(H,6,7)/t10-,11+,13-;/m0./s1
InChIKeyGJLVDRSRXMFXJJ-LWEGJDAASA-N
XLogP2.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 155842804) is (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is CCO[C@@H]1CCN(Cc2nccs2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GJLVDRSRXMFXJJ-LWEGJDAASA-N. The full InChI is InChI=1S/C13H20N2O2S.C2HF3O2/c1-2-16-11-3-6-15(9-12-14-5-8-18-12)10-4-7-17-13(10)11;3-2(4,5)1(6)7/h5,8,10-11,13H,2-4,6-7,9H2,1H3;(H,6,7)/t10-,11+,13-;/m0./s1.
What are the key properties of (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 382.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).