(4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N3O4S — CID 155839020

IUPAC(4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-17(2)15(19)11-4-7-20-13-3-6-18(9-12(11)13)10-14-16-5-8-21-14;3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyNXOYMQQQLWTFFE-NLPVPVDASA-N
MW423.46 g/mol
LogP2.09
Rot. Bonds3

About (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839020) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839020
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name(4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-17(2)15(19)11-4-7-20-13-3-6-18(9-12(11)13)10-14-16-5-8-21-14;3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyNXOYMQQQLWTFFE-NLPVPVDASA-N
XLogP2.09
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155839020) is (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXOYMQQQLWTFFE-NLPVPVDASA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-17(2)15(19)11-4-7-20-13-3-6-18(9-12(11)13)10-14-16-5-8-21-14;3-2(4,5)1(6)7/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3;(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).