(4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C17H21N3OS — CID 98888317

IUPAC(4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESc1ccc(Cc2nnc(N3CC[C@H]4OCCC[C@H]4C3)s2)cc1
InChIInChI=1S/C17H21N3OS/c1-2-5-13(6-3-1)11-16-18-19-17(22-16)20-9-8-15-14(12-20)7-4-10-21-15/h1-3,5-6,14-15H,4,7-12H2/t14-,15+/m0/s1
InChIKeyUVHTZHBLLALPPK-LSDHHAIUSA-N
MW315.44 g/mol
LogP3.13
Rot. Bonds3

About (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

(4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 98888317) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID98888317
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESc1ccc(Cc2nnc(N3CC[C@H]4OCCC[C@H]4C3)s2)cc1
InChIInChI=1S/C17H21N3OS/c1-2-5-13(6-3-1)11-16-18-19-17(22-16)20-9-8-15-14(12-20)7-4-10-21-15/h1-3,5-6,14-15H,4,7-12H2/t14-,15+/m0/s1
InChIKeyUVHTZHBLLALPPK-LSDHHAIUSA-N
XLogP3.13
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 98888317) is (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is c1ccc(Cc2nnc(N3CC[C@H]4OCCC[C@H]4C3)s2)cc1.
What is the InChIKey of (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is UVHTZHBLLALPPK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-2-5-13(6-3-1)11-16-18-19-17(22-16)20-9-8-15-14(12-20)7-4-10-21-15/h1-3,5-6,14-15H,4,7-12H2/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 315.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 98888317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).