(4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C15H23N3O2S — CID 97367181

IUPAC(4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3scnc3C)C[C@@H]21
InChIInChI=1S/C15H23N3O2S/c1-10-14(21-9-17-10)8-18-5-3-13-12(7-18)11(4-6-20-13)15(19)16-2/h9,11-13H,3-8H2,1-2H3,(H,16,19)/t11-,12-,13-/m1/s1
InChIKeyIZBZASIUIJIVHJ-JHJVBQTASA-N
MW309.44 g/mol
LogP1.42
Rot. Bonds3

About (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97367181) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97367181
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3scnc3C)C[C@@H]21
InChIInChI=1S/C15H23N3O2S/c1-10-14(21-9-17-10)8-18-5-3-13-12(7-18)11(4-6-20-13)15(19)16-2/h9,11-13H,3-8H2,1-2H3,(H,16,19)/t11-,12-,13-/m1/s1
InChIKeyIZBZASIUIJIVHJ-JHJVBQTASA-N
XLogP1.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97367181) is (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is CNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3scnc3C)C[C@@H]21.
What is the InChIKey of (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is IZBZASIUIJIVHJ-JHJVBQTASA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-14(21-9-17-10)8-18-5-3-13-12(7-18)11(4-6-20-13)15(19)16-2/h9,11-13H,3-8H2,1-2H3,(H,16,19)/t11-,12-,13-/m1/s1.
What are the key properties of (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97367181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).