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

C17H23F3N2O4S — CID 155839493

IUPAC(3aS,7R,7aS)-7-(cyclopropylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CC[C@@H](OCC3CC3)[C@H]3OCC[C@@H]32)n1
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)10-19-13-3-6-17(9-14-16-5-8-20-14)12-4-7-18-15(12)13;3-2(4,5)1(6)7/h5,8,11-13,15H,1-4,6-7,9-10H2;(H,6,7)/t12-,13+,15-;/m0./s1
InChIKeyUMFCNZJQVIDDGY-HGVXOAKISA-N
MW408.44 g/mol
LogP2.93
Rot. Bonds5

About (3aS,7R,7aS)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 155839493) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 CID155839493
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(3aS,7R,7aS)-7-(cyclopropylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CC[C@@H](OCC3CC3)[C@H]3OCC[C@@H]32)n1
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)10-19-13-3-6-17(9-14-16-5-8-20-14)12-4-7-18-15(12)13;3-2(4,5)1(6)7/h5,8,11-13,15H,1-4,6-7,9-10H2;(H,6,7)/t12-,13+,15-;/m0./s1
InChIKeyUMFCNZJQVIDDGY-HGVXOAKISA-N
XLogP2.93
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7R,7aS)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 155839493) is (3aS,7R,7aS)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 O=C(O)C(F)(F)F.c1csc(CN2CC[C@@H](OCC3CC3)[C@H]3OCC[C@@H]32)n1.
What is the InChIKey of (3aS,7R,7aS)-7-(cyclopropylmethoxy)-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 UMFCNZJQVIDDGY-HGVXOAKISA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-2-11(1)10-19-13-3-6-17(9-14-16-5-8-20-14)12-4-7-18-15(12)13;3-2(4,5)1(6)7/h5,8,11-13,15H,1-4,6-7,9-10H2;(H,6,7)/t12-,13+,15-;/m0./s1.
What are the key properties of (3aS,7R,7aS)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 408.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-(cyclopropylmethoxy)-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 155839493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).