1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide

C20H20N6O2S — CID 164835670

IUPAC1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1Cn1cnc(C(=O)NC2COc3cccnc3N(C)C2=S)n1
InChIInChI=1S/C20H20N6O2S/c1-13-6-3-4-7-14(13)10-26-12-22-17(24-26)19(27)23-15-11-28-16-8-5-9-21-18(16)25(2)20(15)29/h3-9,12,15H,10-11H2,1-2H3,(H,23,27)
InChIKeyZHCDXTXAYAECSJ-UHFFFAOYSA-N
MW408.49 g/mol
LogP1.98
Rot. Bonds4

About 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide

1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 164835670) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
PubChem CID164835670
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1Cn1cnc(C(=O)NC2COc3cccnc3N(C)C2=S)n1
InChIInChI=1S/C20H20N6O2S/c1-13-6-3-4-7-14(13)10-26-12-22-17(24-26)19(27)23-15-11-28-16-8-5-9-21-18(16)25(2)20(15)29/h3-9,12,15H,10-11H2,1-2H3,(H,23,27)
InChIKeyZHCDXTXAYAECSJ-UHFFFAOYSA-N
XLogP1.98
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide (CID 164835670) is 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide is Cc1ccccc1Cn1cnc(C(=O)NC2COc3cccnc3N(C)C2=S)n1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ZHCDXTXAYAECSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-13-6-3-4-7-14(13)10-26-12-22-17(24-26)19(27)23-15-11-28-16-8-5-9-21-18(16)25(2)20(15)29/h3-9,12,15H,10-11H2,1-2H3,(H,23,27).
What are the key properties of 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide?
1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164835670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).