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

C22H23F3N6O2S — CID 90932792

IUPAC8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCC2CCc3c(ccc4oc(C(F)(F)F)nc34)NC2)n1C
InChIInChI=1S/C22H23F3N6O2S/c1-12-18(32-11-27-12)19-29-30-21(31(19)2)34-9-3-4-13-5-6-14-15(26-10-13)7-8-16-17(14)28-20(33-16)22(23,24)25/h7-8,11,13,26H,3-6,9-10H2,1-2H3
InChIKeyIWMTXCYOFBBYFO-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.49
Rot. Bonds6

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

8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine (PubChem CID 90932792) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine.

Molecular Properties

Compound Name8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine
PubChem CID90932792
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCC2CCc3c(ccc4oc(C(F)(F)F)nc34)NC2)n1C
InChIInChI=1S/C22H23F3N6O2S/c1-12-18(32-11-27-12)19-29-30-21(31(19)2)34-9-3-4-13-5-6-14-15(26-10-13)7-8-16-17(14)28-20(33-16)22(23,24)25/h7-8,11,13,26H,3-6,9-10H2,1-2H3
InChIKeyIWMTXCYOFBBYFO-UHFFFAOYSA-N
XLogP5.49
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine?
The IUPAC name of 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine (CID 90932792) is 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine.
What is the SMILES notation for 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine?
The canonical SMILES for 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine is Cc1ncoc1-c1nnc(SCCCC2CCc3c(ccc4oc(C(F)(F)F)nc34)NC2)n1C.
What is the InChIKey of 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine?
The InChIKey is IWMTXCYOFBBYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-12-18(32-11-27-12)19-29-30-21(31(19)2)34-9-3-4-13-5-6-14-15(26-10-13)7-8-16-17(14)28-20(33-16)22(23,24)25/h7-8,11,13,26H,3-6,9-10H2,1-2H3.
What are the key properties of 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine?
8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine has a molecular weight of 492.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][1]benzazepine is sourced from PubChem (CID 90932792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).