5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

C30H32N6OS — CID 23630903

IUPAC5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
SMILESCc1ccc2cc(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)ccc2n1
InChIInChI=1S/C30H32N6OS/c1-20-5-6-24-19-26(9-10-27(24)31-20)29-32-33-30(35(29)3)38-16-4-13-36-14-11-22-7-8-25(18-23(22)12-15-36)28-17-21(2)37-34-28/h5-10,17-19H,4,11-16H2,1-3H3
InChIKeyWJWXIOHJLIZWJX-UHFFFAOYSA-N
MW524.69 g/mol
LogP5.89
Rot. Bonds7

About 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-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-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 23630903) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-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-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
PubChem CID23630903
Molecular FormulaC30H32N6OS
Molecular Weight524.69 g/mol
Exact Mass524.24
IUPAC Name5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
SMILESCc1ccc2cc(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)ccc2n1
InChIInChI=1S/C30H32N6OS/c1-20-5-6-24-19-26(9-10-27(24)31-20)29-32-33-30(35(29)3)38-16-4-13-36-14-11-22-7-8-25(18-23(22)12-15-36)28-17-21(2)37-34-28/h5-10,17-19H,4,11-16H2,1-3H3
InChIKeyWJWXIOHJLIZWJX-UHFFFAOYSA-N
XLogP5.89
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.89
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-(2-methylquinolin-6-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-(2-methylquinolin-6-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-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 23630903) is 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-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-(2-methylquinolin-6-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-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is Cc1ccc2cc(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)ccc2n1.
What is the InChIKey of 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The InChIKey is WJWXIOHJLIZWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-20-5-6-24-19-26(9-10-27(24)31-20)29-32-33-30(35(29)3)38-16-4-13-36-14-11-22-7-8-25(18-23(22)12-15-36)28-17-21(2)37-34-28/h5-10,17-19H,4,11-16H2,1-3H3.
What are the key properties of 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-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-(2-methylquinolin-6-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 524.69 g/mol, XLogP of 5.89, 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-(2-methylquinolin-6-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 23630903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).