[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone

C17H19N3O3S — CID 99602330

IUPAC[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H19N3O3S/c21-16(20-9-10-22-14-4-2-1-3-13(14)20)12-7-5-11(6-8-12)15-18-19-17(24)23-15/h5-8,13-14H,1-4,9-10H2,(H,19,24)/t13-,14-/m1/s1
InChIKeyVIWLMBIQDSOBCZ-ZIAGYGMSSA-N
MW345.42 g/mol
LogP3.18
Rot. Bonds2

About [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone

[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 99602330) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID99602330
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H19N3O3S/c21-16(20-9-10-22-14-4-2-1-3-13(14)20)12-7-5-11(6-8-12)15-18-19-17(24)23-15/h5-8,13-14H,1-4,9-10H2,(H,19,24)/t13-,14-/m1/s1
InChIKeyVIWLMBIQDSOBCZ-ZIAGYGMSSA-N
XLogP3.18
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone (CID 99602330) is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is VIWLMBIQDSOBCZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-16(20-9-10-22-14-4-2-1-3-13(14)20)12-7-5-11(6-8-12)15-18-19-17(24)23-15/h5-8,13-14H,1-4,9-10H2,(H,19,24)/t13-,14-/m1/s1.
What are the key properties of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 345.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 99602330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).