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

C25H30N6O2S — CID 11547466

IUPAC2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C
InChIInChI=1S/C25H30N6O2S/c1-16-23(32-15-26-16)24-28-29-25(30(24)2)34-11-3-8-31-9-6-18-13-20-21(14-19(18)7-10-31)33-22(27-20)12-17-4-5-17/h13-15,17H,3-12H2,1-2H3
InChIKeyFQKBVZIGJYRJIJ-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.46
Rot. Bonds8

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

2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11547466) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11547466
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C
InChIInChI=1S/C25H30N6O2S/c1-16-23(32-15-26-16)24-28-29-25(30(24)2)34-11-3-8-31-9-6-18-13-20-21(14-19(18)7-10-31)33-22(27-20)12-17-4-5-17/h13-15,17H,3-12H2,1-2H3
InChIKeyFQKBVZIGJYRJIJ-UHFFFAOYSA-N
XLogP4.46
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11547466) is 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is FQKBVZIGJYRJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-16-23(32-15-26-16)24-28-29-25(30(24)2)34-11-3-8-31-9-6-18-13-20-21(14-19(18)7-10-31)33-22(27-20)12-17-4-5-17/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 478.62 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11547466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).