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

C24H27N5OS2 — CID 23630497

IUPAC5-methyl-3-[3-[3-[(4-methyl-5-thiophen-2-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(-c4cccs4)n2C)CC3)no1
InChIInChI=1S/C24H27N5OS2/c1-17-15-21(27-30-17)20-7-6-18-8-11-29(12-9-19(18)16-20)10-4-14-32-24-26-25-23(28(24)2)22-5-3-13-31-22/h3,5-7,13,15-16H,4,8-12,14H2,1-2H3
InChIKeyDSJQIICDRFEFMZ-UHFFFAOYSA-N
MW465.65 g/mol
LogP5.09
Rot. Bonds7

About 5-methyl-3-[3-[3-[(4-methyl-5-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 23630497) has the molecular formula C24H27N5OS2 and a molecular weight of 465.65 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-[(4-methyl-5-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
PubChem CID23630497
Molecular FormulaC24H27N5OS2
Molecular Weight465.65 g/mol
Exact Mass465.17
IUPAC Name5-methyl-3-[3-[3-[(4-methyl-5-thiophen-2-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(-c4cccs4)n2C)CC3)no1
InChIInChI=1S/C24H27N5OS2/c1-17-15-21(27-30-17)20-7-6-18-8-11-29(12-9-19(18)16-20)10-4-14-32-24-26-25-23(28(24)2)22-5-3-13-31-22/h3,5-7,13,15-16H,4,8-12,14H2,1-2H3
InChIKeyDSJQIICDRFEFMZ-UHFFFAOYSA-N
XLogP5.09
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.65
LogP ≤ 55.09
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-thiophen-2-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-thiophen-2-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 23630497) is 5-methyl-3-[3-[3-[(4-methyl-5-thiophen-2-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-thiophen-2-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-thiophen-2-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(-c4cccs4)n2C)CC3)no1.
What is the InChIKey of 5-methyl-3-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The InChIKey is DSJQIICDRFEFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS2/c1-17-15-21(27-30-17)20-7-6-18-8-11-29(12-9-19(18)16-20)10-4-14-32-24-26-25-23(28(24)2)22-5-3-13-31-22/h3,5-7,13,15-16H,4,8-12,14H2,1-2H3.
What are the key properties of 5-methyl-3-[3-[3-[(4-methyl-5-thiophen-2-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-thiophen-2-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 465.65 g/mol, XLogP of 5.09, 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-thiophen-2-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 23630497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).