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

C25H27N5O4 — CID 87053569

IUPAC(2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C25H27N5O4/c1-2-33-21-11-7-6-10-19(21)24(31)28-12-14-29(15-13-28)25(32)23-20-17-34-22(16-30(20)27-26-23)18-8-4-3-5-9-18/h3-11,22H,2,12-17H2,1H3
InChIKeyQXJBRDCGTFQKRC-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.55
Rot. Bonds5

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

(2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 87053569) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
PubChem CID87053569
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C25H27N5O4/c1-2-33-21-11-7-6-10-19(21)24(31)28-12-14-29(15-13-28)25(32)23-20-17-34-22(16-30(20)27-26-23)18-8-4-3-5-9-18/h3-11,22H,2,12-17H2,1H3
InChIKeyQXJBRDCGTFQKRC-UHFFFAOYSA-N
XLogP2.55
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (CID 87053569) is (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is QXJBRDCGTFQKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-2-33-21-11-7-6-10-19(21)24(31)28-12-14-29(15-13-28)25(32)23-20-17-34-22(16-30(20)27-26-23)18-8-4-3-5-9-18/h3-11,22H,2,12-17H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
(2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 461.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87053569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).