1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H24N4O2S — CID 94500914

IUPAC1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)N2CCO[C@H]3CCCC[C@H]32)n[nH]1
InChIInChI=1S/C15H24N4O2S/c1-2-5-13-16-15(18-17-13)22-10-14(20)19-8-9-21-12-7-4-3-6-11(12)19/h11-12H,2-10H2,1H3,(H,16,17,18)/t11-,12+/m1/s1
InChIKeyZTIBJTVSKCRXMO-NEPJUHHUSA-N
MW324.45 g/mol
LogP2.02
Rot. Bonds5

About 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 94500914) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID94500914
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)N2CCO[C@H]3CCCC[C@H]32)n[nH]1
InChIInChI=1S/C15H24N4O2S/c1-2-5-13-16-15(18-17-13)22-10-14(20)19-8-9-21-12-7-4-3-6-11(12)19/h11-12H,2-10H2,1H3,(H,16,17,18)/t11-,12+/m1/s1
InChIKeyZTIBJTVSKCRXMO-NEPJUHHUSA-N
XLogP2.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 94500914) is 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCc1nc(SCC(=O)N2CCO[C@H]3CCCC[C@H]32)n[nH]1.
What is the InChIKey of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZTIBJTVSKCRXMO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-2-5-13-16-15(18-17-13)22-10-14(20)19-8-9-21-12-7-4-3-6-11(12)19/h11-12H,2-10H2,1H3,(H,16,17,18)/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 324.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 94500914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).