1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone

C16H23N3O2S — CID 94502471

IUPAC1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1C1CC1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H23N3O2S/c20-15(11-22-16-17-7-8-18(16)12-5-6-12)19-9-10-21-14-4-2-1-3-13(14)19/h7-8,12-14H,1-6,9-11H2/t13-,14+/m0/s1
InChIKeyOLPVDWWQMMMWBY-UONOGXRCSA-N
MW321.45 g/mol
LogP2.48
Rot. Bonds4

About 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone

1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone (PubChem CID 94502471) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
PubChem CID94502471
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1C1CC1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H23N3O2S/c20-15(11-22-16-17-7-8-18(16)12-5-6-12)19-9-10-21-14-4-2-1-3-13(14)19/h7-8,12-14H,1-6,9-11H2/t13-,14+/m0/s1
InChIKeyOLPVDWWQMMMWBY-UONOGXRCSA-N
XLogP2.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone (CID 94502471) is 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone is O=C(CSc1nccn1C1CC1)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
The InChIKey is OLPVDWWQMMMWBY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-15(11-22-16-17-7-8-18(16)12-5-6-12)19-9-10-21-14-4-2-1-3-13(14)19/h7-8,12-14H,1-6,9-11H2/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone has a molecular weight of 321.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 94502471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).