[(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]-thiophen-2-ylmethanone

C16H19N3O3S — CID 97388783

IUPAC[(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]-thiophen-2-ylmethanone
SMILESCc1nnc([C@@H]2CCO[C@@H]3CCN(C(=O)c4cccs4)C[C@@H]32)o1
InChIInChI=1S/C16H19N3O3S/c1-10-17-18-15(22-10)11-5-7-21-13-4-6-19(9-12(11)13)16(20)14-3-2-8-23-14/h2-3,8,11-13H,4-7,9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyIVUSAPDROHNVSR-JHJVBQTASA-N
MW333.41 g/mol
LogP2.47
Rot. Bonds2

About [(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]-thiophen-2-ylmethanone

[(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]-thiophen-2-ylmethanone (PubChem CID 97388783) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [(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]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(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]-thiophen-2-ylmethanone
PubChem CID97388783
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[(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]-thiophen-2-ylmethanone
SMILESCc1nnc([C@@H]2CCO[C@@H]3CCN(C(=O)c4cccs4)C[C@@H]32)o1
InChIInChI=1S/C16H19N3O3S/c1-10-17-18-15(22-10)11-5-7-21-13-4-6-19(9-12(11)13)16(20)14-3-2-8-23-14/h2-3,8,11-13H,4-7,9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyIVUSAPDROHNVSR-JHJVBQTASA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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]-thiophen-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-thiophen-2-ylmethanone?
The IUPAC name of [(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]-thiophen-2-ylmethanone (CID 97388783) is [(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]-thiophen-2-ylmethanone.
What is the SMILES notation for [(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]-thiophen-2-ylmethanone?
The canonical SMILES for [(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]-thiophen-2-ylmethanone is Cc1nnc([C@@H]2CCO[C@@H]3CCN(C(=O)c4cccs4)C[C@@H]32)o1.
What is the InChIKey of [(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]-thiophen-2-ylmethanone?
The InChIKey is IVUSAPDROHNVSR-JHJVBQTASA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-17-18-15(22-10)11-5-7-21-13-4-6-19(9-12(11)13)16(20)14-3-2-8-23-14/h2-3,8,11-13H,4-7,9H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of [(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]-thiophen-2-ylmethanone?
[(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]-thiophen-2-ylmethanone has a molecular weight of 333.41 g/mol, XLogP of 2.47, 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-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97388783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).