(2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 127023166

IUPAC(2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3nccs3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)14(18)11-7-10-3-5-17(8-12(10)19-11)9-13-15-4-6-20-13;3-2(4,5)1(6)7/h4,6,10-12H,3,5,7-9H2,1-2H3;(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyFTHWYOQKXHHPHG-LFELFHSZSA-N
MW409.43 g/mol
LogP1.84
Rot. Bonds3

About (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023166) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023166
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name(2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3nccs3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)14(18)11-7-10-3-5-17(8-12(10)19-11)9-13-15-4-6-20-13;3-2(4,5)1(6)7/h4,6,10-12H,3,5,7-9H2,1-2H3;(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyFTHWYOQKXHHPHG-LFELFHSZSA-N
XLogP1.84
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127023166) is (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3nccs3)C[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FTHWYOQKXHHPHG-LFELFHSZSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)14(18)11-7-10-3-5-17(8-12(10)19-11)9-13-15-4-6-20-13;3-2(4,5)1(6)7/h4,6,10-12H,3,5,7-9H2,1-2H3;(H,6,7)/t10-,11-,12-;/m0./s1.
What are the key properties of (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).