8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

C23H24F3N7OS — CID 11533473

IUPAC8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIInChI=1S/C23H24F3N7OS/c1-14-12-28-17(13-27-14)20-30-31-22(32(20)2)35-11-3-8-33-9-6-15-4-5-18-19(16(15)7-10-33)29-21(34-18)23(24,25)26/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyCLKWUUNGQCSMKW-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.32
Rot. Bonds6

About 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (PubChem CID 11533473) has the molecular formula C23H24F3N7OS and a molecular weight of 503.55 g/mol. Its IUPAC name is 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.

Molecular Properties

Compound Name8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
PubChem CID11533473
Molecular FormulaC23H24F3N7OS
Molecular Weight503.55 g/mol
Exact Mass503.17
IUPAC Name8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIInChI=1S/C23H24F3N7OS/c1-14-12-28-17(13-27-14)20-30-31-22(32(20)2)35-11-3-8-33-9-6-15-4-5-18-19(16(15)7-10-33)29-21(34-18)23(24,25)26/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyCLKWUUNGQCSMKW-UHFFFAOYSA-N
XLogP4.32
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The IUPAC name of 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (CID 11533473) is 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.
What is the SMILES notation for 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The canonical SMILES for 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is Cc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1.
What is the InChIKey of 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The InChIKey is CLKWUUNGQCSMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7OS/c1-14-12-28-17(13-27-14)20-30-31-22(32(20)2)35-11-3-8-33-9-6-15-4-5-18-19(16(15)7-10-33)29-21(34-18)23(24,25)26/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine has a molecular weight of 503.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is sourced from PubChem (CID 11533473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).