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

C14H19F3N2O4S — CID 155844619

IUPAC(3aS,7R,7aS)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2nccs2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-15-10-2-5-14(8-11-13-4-7-17-11)9-3-6-16-12(9)10;3-2(4,5)1(6)7/h4,7,9-10,12H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+,12-;/m0./s1
InChIKeyKOJGMSLKSRZRBV-UQBXUTNJSA-N
MW368.38 g/mol
LogP2.15
Rot. Bonds3

About (3aS,7R,7aS)-7-methoxy-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-methoxy-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 155844619) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-methoxy-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-methoxy-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 CID155844619
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name(3aS,7R,7aS)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(Cc2nccs2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-15-10-2-5-14(8-11-13-4-7-17-11)9-3-6-16-12(9)10;3-2(4,5)1(6)7/h4,7,9-10,12H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+,12-;/m0./s1
InChIKeyKOJGMSLKSRZRBV-UQBXUTNJSA-N
XLogP2.15
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7R,7aS)-7-methoxy-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-methoxy-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-methoxy-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 155844619) is (3aS,7R,7aS)-7-methoxy-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-methoxy-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-methoxy-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 CO[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-methoxy-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 KOJGMSLKSRZRBV-UQBXUTNJSA-N. The full InChI is InChI=1S/C12H18N2O2S.C2HF3O2/c1-15-10-2-5-14(8-11-13-4-7-17-11)9-3-6-16-12(9)10;3-2(4,5)1(6)7/h4,7,9-10,12H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+,12-;/m0./s1.
What are the key properties of (3aS,7R,7aS)-7-methoxy-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-methoxy-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 368.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-methoxy-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 155844619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).