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

C25H27N5O4 — CID 87053663

IUPAC[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5)CC4)c3CO2)cc1
InChIInChI=1S/C25H27N5O4/c1-17-3-5-19(6-4-17)24(31)28-11-13-29(14-12-28)25(32)23-21-16-34-22(15-30(21)27-26-23)18-7-9-20(33-2)10-8-18/h3-10,22H,11-16H2,1-2H3
InChIKeyDYGVWIGVSSMGIH-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.46
Rot. Bonds4

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

[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 87053663) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID87053663
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5)CC4)c3CO2)cc1
InChIInChI=1S/C25H27N5O4/c1-17-3-5-19(6-4-17)24(31)28-11-13-29(14-12-28)25(32)23-21-16-34-22(15-30(21)27-26-23)18-7-9-20(33-2)10-8-18/h3-10,22H,11-16H2,1-2H3
InChIKeyDYGVWIGVSSMGIH-UHFFFAOYSA-N
XLogP2.46
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 87053663) is [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone is COc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5)CC4)c3CO2)cc1.
What is the InChIKey of [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is DYGVWIGVSSMGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17-3-5-19(6-4-17)24(31)28-11-13-29(14-12-28)25(32)23-21-16-34-22(15-30(21)27-26-23)18-7-9-20(33-2)10-8-18/h3-10,22H,11-16H2,1-2H3.
What are the key properties of [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 461.52 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 87053663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).