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

C25H27N5O3 — CID 87053575

IUPAC(3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccccc3)C4)CC2)c1
InChIInChI=1S/C25H27N5O3/c1-17-12-18(2)14-20(13-17)24(31)28-8-10-29(11-9-28)25(32)23-21-16-33-22(15-30(21)27-26-23)19-6-4-3-5-7-19/h3-7,12-14,22H,8-11,15-16H2,1-2H3
InChIKeyBAZQMJVXNLJYQT-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.76
Rot. Bonds3

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

(3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 87053575) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
PubChem CID87053575
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccccc3)C4)CC2)c1
InChIInChI=1S/C25H27N5O3/c1-17-12-18(2)14-20(13-17)24(31)28-8-10-29(11-9-28)25(32)23-21-16-33-22(15-30(21)27-26-23)19-6-4-3-5-7-19/h3-7,12-14,22H,8-11,15-16H2,1-2H3
InChIKeyBAZQMJVXNLJYQT-UHFFFAOYSA-N
XLogP2.76
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (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) is (3,5-dimethylphenyl)-[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 (3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccccc3)C4)CC2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is BAZQMJVXNLJYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-12-18(2)14-20(13-17)24(31)28-8-10-29(11-9-28)25(32)23-21-16-33-22(15-30(21)27-26-23)19-6-4-3-5-7-19/h3-7,12-14,22H,8-11,15-16H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
(3,5-dimethylphenyl)-[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 445.52 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[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 87053575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).