(3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 127023686

IUPAC(3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-10-11(20-9-16-10)7-17-5-3-12-14(8-17,4-6-19-12)13(18)15-2;3-2(4,5)1(6)7/h9,12H,3-8H2,1-2H3,(H,15,18);(H,6,7)/t12-,14-;/m1./s1
InChIKeyUWZISSGPEHFXNW-QMDUSEKHSA-N
MW409.43 g/mol
LogP1.81
Rot. Bonds3

About (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023686) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023686
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name(3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-10-11(20-9-16-10)7-17-5-3-12-14(8-17,4-6-19-12)13(18)15-2;3-2(4,5)1(6)7/h9,12H,3-8H2,1-2H3,(H,15,18);(H,6,7)/t12-,14-;/m1./s1
InChIKeyUWZISSGPEHFXNW-QMDUSEKHSA-N
XLogP1.81
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 127023686) is (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UWZISSGPEHFXNW-QMDUSEKHSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-10-11(20-9-16-10)7-17-5-3-12-14(8-17,4-6-19-12)13(18)15-2;3-2(4,5)1(6)7/h9,12H,3-8H2,1-2H3,(H,15,18);(H,6,7)/t12-,14-;/m1./s1.
What are the key properties of (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).