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

C26H29N5O4 — CID 87053647

IUPAC(2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5C)CC4)c3CO2)cc1
InChIInChI=1S/C26H29N5O4/c1-17-4-9-21(18(2)14-17)25(32)29-10-12-30(13-11-29)26(33)24-22-16-35-23(15-31(22)28-27-24)19-5-7-20(34-3)8-6-19/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyNUDODLKUIONTDR-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.77
Rot. Bonds4

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

(2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 87053647) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID87053647
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name(2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5C)CC4)c3CO2)cc1
InChIInChI=1S/C26H29N5O4/c1-17-4-9-21(18(2)14-17)25(32)29-10-12-30(13-11-29)26(33)24-22-16-35-23(15-31(22)28-27-24)19-5-7-20(34-3)8-6-19/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyNUDODLKUIONTDR-UHFFFAOYSA-N
XLogP2.77
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (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) is (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is COc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5C)CC4)c3CO2)cc1.
What is the InChIKey of (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is NUDODLKUIONTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-17-4-9-21(18(2)14-17)25(32)29-10-12-30(13-11-29)26(33)24-22-16-35-23(15-31(22)28-27-24)19-5-7-20(34-3)8-6-19/h4-9,14,23H,10-13,15-16H2,1-3H3.
What are the key properties of (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
(2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 475.55 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87053647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).