1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C40H37F3N12O5S2 — CID 167663812

About 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 167663812) has the molecular formula C40H37F3N12O5S2 and a molecular weight of 886.94 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 167663812
• Molecular Formula: C40H37F3N12O5S2
• Molecular Weight: 886.94 g/mol
• Exact Mass: 886.24
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccc(C(F)(F)F)cc3)n2)COc2cccnc21.COc1cccc(Cn2cnc(C(=O)N[C@H]3COc4cccnc4N(C)C3=S)n2)c1
• InChI: InChI=1S/C20H17F3N6O2S.C20H20N6O3S/c1-28-17-15(3-2-8-24-17)31-10-14(19(28)32)26-18(30)16-25-11-29(27-16)9-12-4-6-13(7-5-12)20(21,22)23;1-25-18-16(7-4-8-21-18)29-11-15(20(25)30)23-19(27)17-22-12-26(24-17)10-13-5-3-6-14(9-13)28-2/h2-8,11,14H,9-10H2,1H3,(H,26,30);3-9,12,15H,10-11H2,1-2H3,(H,23,27)/t14-;15-/m00/s1
• InChIKey: SINDRIGACWUDBJ-GMBRYWPFSA-N
• XLogP: 4.38
• TPSA: 179.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.94
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 167663812) is 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is CN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccc(C(F)(F)F)cc3)n2)COc2cccnc21.COc1cccc(Cn2cnc(C(=O)N[C@H]3COc4cccnc4N(C)C3=S)n2)c1.

What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is SINDRIGACWUDBJ-GMBRYWPFSA-N. The full InChI is InChI=1S/C20H17F3N6O2S.C20H20N6O3S/c1-28-17-15(3-2-8-24-17)31-10-14(19(28)32)26-18(30)16-25-11-29(27-16)9-12-4-6-13(7-5-12)20(21,22)23;1-25-18-16(7-4-8-21-18)29-11-15(20(25)30)23-19(27)17-22-12-26(24-17)10-13-5-3-6-14(9-13)28-2/h2-8,11,14H,9-10H2,1H3,(H,26,30);3-9,12,15H,10-11H2,1-2H3,(H,23,27)/t14-;15-/m00/s1.

What are the key properties of 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?

1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 886.94 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide;N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167663812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).