[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone

C17H21N3O3S — CID 97367173

IUPAC[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1noc([C@@H]2CCO[C@@H]3CCN(C(=O)c4ccc(C)s4)C[C@@H]32)n1
InChIInChI=1S/C17H21N3O3S/c1-10-3-4-15(24-10)17(21)20-7-5-14-13(9-20)12(6-8-22-14)16-18-11(2)19-23-16/h3-4,12-14H,5-9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyFSIDJXNKUHIUPF-MGPQQGTHSA-N
MW347.44 g/mol
LogP2.78
Rot. Bonds2

About [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone

[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 97367173) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID97367173
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1noc([C@@H]2CCO[C@@H]3CCN(C(=O)c4ccc(C)s4)C[C@@H]32)n1
InChIInChI=1S/C17H21N3O3S/c1-10-3-4-15(24-10)17(21)20-7-5-14-13(9-20)12(6-8-22-14)16-18-11(2)19-23-16/h3-4,12-14H,5-9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyFSIDJXNKUHIUPF-MGPQQGTHSA-N
XLogP2.78
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 124808316
(5-chlorothiophen-2-yl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136577922
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 170558636
(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 136548803
[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 91891765
[(3aS,4R,6aR)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 99777594
N-[4-[5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53130406
[3-(methylamino)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 119413764
1-(5-methylthiophene-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918252
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55886502
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 56818669
[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97411463

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone (CID 97367173) is [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone is Cc1noc([C@@H]2CCO[C@@H]3CCN(C(=O)c4ccc(C)s4)C[C@@H]32)n1.
What is the InChIKey of [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is FSIDJXNKUHIUPF-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10-3-4-15(24-10)17(21)20-7-5-14-13(9-20)12(6-8-22-14)16-18-11(2)19-23-16/h3-4,12-14H,5-9H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone?
[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97367173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).