[(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

C16H19N3O3S — CID 124808316

IUPAC[(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
SMILESCc1noc([C@@H]2COC[C@@H]3CN(C(=O)c4ccc(C)s4)C[C@@H]32)n1
InChIInChI=1S/C16H19N3O3S/c1-9-3-4-14(23-9)16(20)19-5-11-7-21-8-13(12(11)6-19)15-17-10(2)18-22-15/h3-4,11-13H,5-8H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyLJBFLVNXUOCMLM-RWMBFGLXSA-N
MW333.41 g/mol
LogP2.25
Rot. Bonds2

About [(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

[(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 (PubChem CID 124808316) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124808316
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[(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
SMILESCc1noc([C@@H]2COC[C@@H]3CN(C(=O)c4ccc(C)s4)C[C@@H]32)n1
InChIInChI=1S/C16H19N3O3S/c1-9-3-4-14(23-9)16(20)19-5-11-7-21-8-13(12(11)6-19)15-17-10(2)18-22-15/h3-4,11-13H,5-8H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyLJBFLVNXUOCMLM-RWMBFGLXSA-N
XLogP2.25
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3aR,7R,7aR)-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-methyl-1,2-oxazol-4-yl)methanone
CID 97387625
1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone
CID 97364641
(E)-1-[(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]-3-thiophen-2-ylprop-2-en-1-one
CID 125220951
[(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
[(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
(5-chlorothiophen-2-yl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136577922
[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 91891765
[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate
CID 174161311
[(2S,3aS,6aS)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methylthiophen-2-yl)methanone
CID 97392488
[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 110139153
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1noc([C@@H]2COC[C@@H]3CN(C(=O)c4ccc(C)s4)C[C@@H]32)n1.
What is the InChIKey of [(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?
The InChIKey is LJBFLVNXUOCMLM-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9-3-4-14(23-9)16(20)19-5-11-7-21-8-13(12(11)6-19)15-17-10(2)18-22-15/h3-4,11-13H,5-8H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 333.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124808316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).