2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole

C24H29N3O3S — CID 21108529

IUPAC2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCN1CCCC(Oc2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)CC1
InChIInChI=1S/C24H29N3O3S/c1-27-14-5-8-21(13-15-27)29-22-11-9-19(10-12-22)24-26-25-23(30-24)18-31-17-16-28-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3
InChIKeyIVXKSZYOVZKBJN-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.91
Rot. Bonds9

About 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole

2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 21108529) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID21108529
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCN1CCCC(Oc2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)CC1
InChIInChI=1S/C24H29N3O3S/c1-27-14-5-8-21(13-15-27)29-22-11-9-19(10-12-22)24-26-25-23(30-24)18-31-17-16-28-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3
InChIKeyIVXKSZYOVZKBJN-UHFFFAOYSA-N
XLogP4.91
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole (CID 21108529) is 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole is CN1CCCC(Oc2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)CC1.
What is the InChIKey of 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is IVXKSZYOVZKBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-27-14-5-8-21(13-15-27)29-22-11-9-19(10-12-22)24-26-25-23(30-24)18-31-17-16-28-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3.
What are the key properties of 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 439.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 21108529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).