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

C26H29N5O4 — CID 87053655

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

1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 87053655) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 87053655
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: 1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
• SMILES: COc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)CCc5ccccc5)CC4)c3CO2)cc1
• InChI: InChI=1S/C26H29N5O4/c1-34-21-10-8-20(9-11-21)23-17-31-22(18-35-23)25(27-28-31)26(33)30-15-13-29(14-16-30)24(32)12-7-19-5-3-2-4-6-19/h2-6,8-11,23H,7,12-18H2,1H3
• InChIKey: OEODWTHAJAQPKY-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 87053655) is 1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.

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

The canonical SMILES for 1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is COc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)CCc5ccccc5)CC4)c3CO2)cc1.

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

The InChIKey is OEODWTHAJAQPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-34-21-10-8-20(9-11-21)23-17-31-22(18-35-23)25(27-28-31)26(33)30-15-13-29(14-16-30)24(32)12-7-19-5-3-2-4-6-19/h2-6,8-11,23H,7,12-18H2,1H3.

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

1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 475.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 87053655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).