N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C22H25N5O2S — CID 45202977

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 45202977) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• PubChem CID: 45202977
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• SMILES: Cn1cnnc1SCCNC(=O)CN1Cc2ccccc2OC(c2ccccc2)C1
• InChI: InChI=1S/C22H25N5O2S/c1-26-16-24-25-22(26)30-12-11-23-21(28)15-27-13-18-9-5-6-10-19(18)29-20(14-27)17-7-3-2-4-8-17/h2-10,16,20H,11-15H2,1H3,(H,23,28)
• InChIKey: HKADDUMNWPCMCT-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?

The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 45202977) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?

The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is Cn1cnnc1SCCNC(=O)CN1Cc2ccccc2OC(c2ccccc2)C1.

What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?

The InChIKey is HKADDUMNWPCMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-26-16-24-25-22(26)30-12-11-23-21(28)15-27-13-18-9-5-6-10-19(18)29-20(14-27)17-7-3-2-4-8-17/h2-10,16,20H,11-15H2,1H3,(H,23,28).

What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 45202977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).