[4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone

C25H29N5O3 — CID 91890756

IUPAC[4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(c5ccc(C)cc5C)CC4)c3CO2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-4-9-21(18(2)14-17)28-10-12-29(13-11-28)25(31)24-22-16-33-23(15-30(22)27-26-24)19-5-7-20(32-3)8-6-19/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyHQMLBZHMPYWQRJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.14
Rot. Bonds4

About [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone (PubChem CID 91890756) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
PubChem CID91890756
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(c5ccc(C)cc5C)CC4)c3CO2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-4-9-21(18(2)14-17)28-10-12-29(13-11-28)25(31)24-22-16-33-23(15-30(22)27-26-24)19-5-7-20(32-3)8-6-19/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyHQMLBZHMPYWQRJ-UHFFFAOYSA-N
XLogP3.14
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone with MolForge

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Related Compounds

(2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
CID 87053647
[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
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
[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 125127944
[4-(2-fluorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 91890761
[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 125127323
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 91890743
(4-cyclohexylpiperazin-1-yl)-[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 125127049
N-(2,4-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890824
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
(6S)-N-(2-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126536
N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
CID 87053719

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone (CID 91890756) is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone is COc1ccc(C2Cn3nnc(C(=O)N4CCN(c5ccc(C)cc5C)CC4)c3CO2)cc1.
What is the InChIKey of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The InChIKey is HQMLBZHMPYWQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-4-9-21(18(2)14-17)28-10-12-29(13-11-28)25(31)24-22-16-33-23(15-30(22)27-26-24)19-5-7-20(32-3)8-6-19/h4-9,14,23H,10-13,15-16H2,1-3H3.
What are the key properties of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone has a molecular weight of 447.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone is sourced from PubChem (CID 91890756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).