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

C25H28N6OS — CID 23631368

IUPAC5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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(-c4ccncc4)n2C)CC3)no1
InChIInChI=1S/C25H28N6OS/c1-18-16-23(29-32-18)22-5-4-19-8-13-31(14-9-21(19)17-22)12-3-15-33-25-28-27-24(30(25)2)20-6-10-26-11-7-20/h4-7,10-11,16-17H,3,8-9,12-15H2,1-2H3
InChIKeyPYDCBKVOIWIWLP-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.42
Rot. Bonds7

About 5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 23631368) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
PubChem CID23631368
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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(-c4ccncc4)n2C)CC3)no1
InChIInChI=1S/C25H28N6OS/c1-18-16-23(29-32-18)22-5-4-19-8-13-31(14-9-21(19)17-22)12-3-15-33-25-28-27-24(30(25)2)20-6-10-26-11-7-20/h4-7,10-11,16-17H,3,8-9,12-15H2,1-2H3
InChIKeyPYDCBKVOIWIWLP-UHFFFAOYSA-N
XLogP4.42
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 23631368) is 5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-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(-c4ccncc4)n2C)CC3)no1.
What is the InChIKey of 5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The InChIKey is PYDCBKVOIWIWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-18-16-23(29-32-18)22-5-4-19-8-13-31(14-9-21(19)17-22)12-3-15-33-25-28-27-24(30(25)2)20-6-10-26-11-7-20/h4-7,10-11,16-17H,3,8-9,12-15H2,1-2H3.
What are the key properties of 5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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-pyridin-4-yl-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 460.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-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 23631368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).