2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine

C24H28N6OS — CID 91111192

About 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine

2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine (PubChem CID 91111192) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine.

Molecular Properties

• Compound Name: 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine
• PubChem CID: 91111192
• Molecular Formula: C24H28N6OS
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.20
• IUPAC Name: 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine
• SMILES: CCc1nc2cc3c(cc2o1)NCC(CCCSc1nnc(-c2cccnc2)n1C)CC3
• InChI: InChI=1S/C24H28N6OS/c1-3-22-27-20-12-17-9-8-16(14-26-19(17)13-21(20)31-22)6-5-11-32-24-29-28-23(30(24)2)18-7-4-10-25-15-18/h4,7,10,12-13,15-16,26H,3,5-6,8-9,11,14H2,1-2H3
• InChIKey: FEKJGICOMDXFBZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 81.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine?

The IUPAC name of 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine (CID 91111192) is 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine.

What is the SMILES notation for 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine?

The canonical SMILES for 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine is CCc1nc2cc3c(cc2o1)NCC(CCCSc1nnc(-c2cccnc2)n1C)CC3.

What is the InChIKey of 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine?

The InChIKey is FEKJGICOMDXFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-3-22-27-20-12-17-9-8-16(14-26-19(17)13-21(20)31-22)6-5-11-32-24-29-28-23(30(24)2)18-7-4-10-25-15-18/h4,7,10,12-13,15-16,26H,3,5-6,8-9,11,14H2,1-2H3.

What are the key properties of 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine?

2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine has a molecular weight of 448.60 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine is sourced from PubChem (CID 91111192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).