4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile

C27H28N6OS — CID 23631636

IUPAC4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1
InChIInChI=1S/C27H28N6OS/c1-19-16-25(31-34-19)24-9-8-21-10-13-33(14-11-23(21)17-24)12-3-15-35-27-30-29-26(32(27)2)22-6-4-20(18-28)5-7-22/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyFEQJNVMOFHFOGP-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.90
Rot. Bonds7

About 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile

4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 23631636) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
PubChem CID23631636
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1
InChIInChI=1S/C27H28N6OS/c1-19-16-25(31-34-19)24-9-8-21-10-13-33(14-11-23(21)17-24)12-3-15-35-27-30-29-26(32(27)2)22-6-4-20(18-28)5-7-22/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyFEQJNVMOFHFOGP-UHFFFAOYSA-N
XLogP4.90
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile (CID 23631636) is 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1.
What is the InChIKey of 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is FEQJNVMOFHFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-19-16-25(31-34-19)24-9-8-21-10-13-33(14-11-23(21)17-24)12-3-15-35-27-30-29-26(32(27)2)22-6-4-20(18-28)5-7-22/h4-9,16-17H,3,10-15H2,1-2H3.
What are the key properties of 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?
4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 484.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 23631636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).