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

C25H30N6OS — CID 23630901

IUPAC5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole
SMILESCc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1
InChIInChI=1S/C25H30N6OS/c1-18-17-26-24(32-18)21-8-7-19-9-13-31(14-10-20(19)16-21)12-5-15-33-25-28-27-23(30(25)3)22-6-4-11-29(22)2/h4,6-8,11,16-17H,5,9-10,12-15H2,1-3H3
InChIKeyFEBUQPUIWDHVMW-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.37
Rot. Bonds7

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

5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole (PubChem CID 23630901) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole
PubChem CID23630901
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole
SMILESCc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1
InChIInChI=1S/C25H30N6OS/c1-18-17-26-24(32-18)21-8-7-19-9-13-31(14-10-20(19)16-21)12-5-15-33-25-28-27-23(30(25)3)22-6-4-11-29(22)2/h4,6-8,11,16-17H,5,9-10,12-15H2,1-3H3
InChIKeyFEBUQPUIWDHVMW-UHFFFAOYSA-N
XLogP4.37
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole (CID 23630901) is 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole is Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1.
What is the InChIKey of 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole?
The InChIKey is FEBUQPUIWDHVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-18-17-26-24(32-18)21-8-7-19-9-13-31(14-10-20(19)16-21)12-5-15-33-25-28-27-23(30(25)3)22-6-4-11-29(22)2/h4,6-8,11,16-17H,5,9-10,12-15H2,1-3H3.
What are the key properties of 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole?
5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole has a molecular weight of 462.62 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-oxazole is sourced from PubChem (CID 23630901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).