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

C27H37N5OS — CID 23630602

IUPAC5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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(C4CCC(C)CC4)n2C)CC3)no1
InChIInChI=1S/C27H37N5OS/c1-19-5-7-22(8-6-19)26-28-29-27(31(26)3)34-16-4-13-32-14-11-21-9-10-24(18-23(21)12-15-32)25-17-20(2)33-30-25/h9-10,17-19,22H,4-8,11-16H2,1-3H3
InChIKeySQQYHALTXOFUNG-UHFFFAOYSA-N
MW479.69 g/mol
LogP5.66
Rot. Bonds7

About 5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 23630602) has the molecular formula C27H37N5OS and a molecular weight of 479.69 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
PubChem CID23630602
Molecular FormulaC27H37N5OS
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Name5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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(C4CCC(C)CC4)n2C)CC3)no1
InChIInChI=1S/C27H37N5OS/c1-19-5-7-22(8-6-19)26-28-29-27(31(26)3)34-16-4-13-32-14-11-21-9-10-24(18-23(21)12-15-32)25-17-20(2)33-30-25/h9-10,17-19,22H,4-8,11-16H2,1-3H3
InChIKeySQQYHALTXOFUNG-UHFFFAOYSA-N
XLogP5.66
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 23630602) is 5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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(C4CCC(C)CC4)n2C)CC3)no1.
What is the InChIKey of 5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The InChIKey is SQQYHALTXOFUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5OS/c1-19-5-7-22(8-6-19)26-28-29-27(31(26)3)34-16-4-13-32-14-11-21-9-10-24(18-23(21)12-15-32)25-17-20(2)33-30-25/h9-10,17-19,22H,4-8,11-16H2,1-3H3.
What are the key properties of 5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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 479.69 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[3-[[4-methyl-5-(4-methylcyclohexyl)-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 23630602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).