1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone

C19H23N5O4 — CID 125127758

About 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 125127758) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 125127758
• Molecular Formula: C19H23N5O4
• Molecular Weight: 385.42 g/mol
• Exact Mass: 385.18
• IUPAC Name: 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(C)=O)CC4)c3CO2)cc1
• InChI: InChI=1S/C19H23N5O4/c1-13(25)22-7-9-23(10-8-22)19(26)18-16-12-28-17(11-24(16)21-20-18)14-3-5-15(27-2)6-4-14/h3-6,17H,7-12H2,1-2H3/t17-/m1/s1
• InChIKey: PHYBUBCKOSFIRP-QGZVFWFLSA-N
• XLogP: 0.86
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone (CID 125127758) is 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone is COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(C)=O)CC4)c3CO2)cc1.

What is the InChIKey of 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is PHYBUBCKOSFIRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-13(25)22-7-9-23(10-8-22)19(26)18-16-12-28-17(11-24(16)21-20-18)14-3-5-15(27-2)6-4-14/h3-6,17H,7-12H2,1-2H3/t17-/m1/s1.

What are the key properties of 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?

1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 385.42 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 125127758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).