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

C26H28FN5OS — CID 69183385

IUPAC2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole
SMILESCc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)cc4)n2C)CC3)o1
InChIInChI=1S/C26H28FN5OS/c1-18-17-28-25(33-18)22-5-4-19-10-13-32(14-11-21(19)16-22)12-3-15-34-26-30-29-24(31(26)2)20-6-8-23(27)9-7-20/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyXFQOTPSOZJRHPM-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.17
Rot. Bonds7

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

2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole (PubChem CID 69183385) has the molecular formula C26H28FN5OS and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole
PubChem CID69183385
Molecular FormulaC26H28FN5OS
Molecular Weight477.61 g/mol
Exact Mass477.20
IUPAC Name2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole
SMILESCc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)cc4)n2C)CC3)o1
InChIInChI=1S/C26H28FN5OS/c1-18-17-28-25(33-18)22-5-4-19-10-13-32(14-11-21(19)16-22)12-3-15-34-26-30-29-24(31(26)2)20-6-8-23(27)9-7-20/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyXFQOTPSOZJRHPM-UHFFFAOYSA-N
XLogP5.17
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole (CID 69183385) is 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole is Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)cc4)n2C)CC3)o1.
What is the InChIKey of 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole?
The InChIKey is XFQOTPSOZJRHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5OS/c1-18-17-28-25(33-18)22-5-4-19-10-13-32(14-11-21(19)16-22)12-3-15-34-26-30-29-24(31(26)2)20-6-8-23(27)9-7-20/h4-9,16-17H,3,10-15H2,1-2H3.
What are the key properties of 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole?
2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole has a molecular weight of 477.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 69183385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).