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

C24H25N5O4 — CID 87053549

IUPAC2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C24H25N5O4/c30-22(17-32-19-9-5-2-6-10-19)27-11-13-28(14-12-27)24(31)23-20-16-33-21(15-29(20)26-25-23)18-7-3-1-4-8-18/h1-10,21H,11-17H2
InChIKeySCWDCSYTEGAROB-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.91
Rot. Bonds5

About 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone

2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 87053549) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID87053549
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C24H25N5O4/c30-22(17-32-19-9-5-2-6-10-19)27-11-13-28(14-12-27)24(31)23-20-16-33-21(15-29(20)26-25-23)18-7-3-1-4-8-18/h1-10,21H,11-17H2
InChIKeySCWDCSYTEGAROB-UHFFFAOYSA-N
XLogP1.91
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053573
1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 87053626
[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 87053561
[(6S)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128147
[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128148
(2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053566
(2-methoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053571
(3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053575
(5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053532
(2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053538
(5-chloro-2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053534
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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone (CID 87053549) is 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone is O=C(COc1ccccc1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1.
What is the InChIKey of 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SCWDCSYTEGAROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c30-22(17-32-19-9-5-2-6-10-19)27-11-13-28(14-12-27)24(31)23-20-16-33-21(15-29(20)26-25-23)18-7-3-1-4-8-18/h1-10,21H,11-17H2.
What are the key properties of 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone?
2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 447.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 87053549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).