N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide

C24H25N5O3S — CID 92868673

About N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide

N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide (PubChem CID 92868673) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
• PubChem CID: 92868673
• Molecular Formula: C24H25N5O3S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc([C@@H]2Oc3nc(SCC(C)C)nnc3-c3ccccc3N2C(C)=O)cc1
• InChI: InChI=1S/C24H25N5O3S/c1-14(2)13-33-24-26-22-21(27-28-24)19-7-5-6-8-20(19)29(16(4)31)23(32-22)17-9-11-18(12-10-17)25-15(3)30/h5-12,14,23H,13H2,1-4H3,(H,25,30)/t23-/m0/s1
• InChIKey: SRLVLUAGQKACPC-QHCPKHFHSA-N
• XLogP: 4.69
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide (CID 92868673) is N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@@H]2Oc3nc(SCC(C)C)nnc3-c3ccccc3N2C(C)=O)cc1.

What is the InChIKey of N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?

The InChIKey is SRLVLUAGQKACPC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-14(2)13-33-24-26-22-21(27-28-24)19-7-5-6-8-20(19)29(16(4)31)23(32-22)17-9-11-18(12-10-17)25-15(3)30/h5-12,14,23H,13H2,1-4H3,(H,25,30)/t23-/m0/s1.

What are the key properties of N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide?

N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide is sourced from PubChem (CID 92868673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).