5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

C26H29N5OS — CID 23630999

IUPAC5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4)n2C)CC3)no1
InChIInChI=1S/C26H29N5OS/c1-19-17-24(29-32-19)23-10-9-20-11-14-31(15-12-22(20)18-23)13-6-16-33-26-28-27-25(30(26)2)21-7-4-3-5-8-21/h3-5,7-10,17-18H,6,11-16H2,1-2H3
InChIKeyCHUTWLUGUSZHNG-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.03
Rot. Bonds7

About 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 23630999) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
PubChem CID23630999
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4)n2C)CC3)no1
InChIInChI=1S/C26H29N5OS/c1-19-17-24(29-32-19)23-10-9-20-11-14-31(15-12-22(20)18-23)13-6-16-33-26-28-27-25(30(26)2)21-7-4-3-5-8-21/h3-5,7-10,17-18H,6,11-16H2,1-2H3
InChIKeyCHUTWLUGUSZHNG-UHFFFAOYSA-N
XLogP5.03
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 23630999) is 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4)n2C)CC3)no1.
What is the InChIKey of 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The InChIKey is CHUTWLUGUSZHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-19-17-24(29-32-19)23-10-9-20-11-14-31(15-12-22(20)18-23)13-6-16-33-26-28-27-25(30(26)2)21-7-4-3-5-8-21/h3-5,7-10,17-18H,6,11-16H2,1-2H3.
What are the key properties of 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole has a molecular weight of 459.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is sourced from PubChem (CID 23630999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).