2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole

C26H32N4O2S — CID 59643561

IUPAC2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC1CCCN1C1CCN(c2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)C1
InChIInChI=1S/C26H32N4O2S/c1-20-6-5-14-30(20)23-13-15-29(18-23)22-11-9-21(10-12-22)26-28-27-25(32-26)19-33-17-16-31-24-7-3-2-4-8-24/h2-4,7-12,20,23H,5-6,13-19H2,1H3
InChIKeyAVDXRVLEHSGLFF-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.11
Rot. Bonds9

About 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole

2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 59643561) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID59643561
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC1CCCN1C1CCN(c2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)C1
InChIInChI=1S/C26H32N4O2S/c1-20-6-5-14-30(20)23-13-15-29(18-23)22-11-9-21(10-12-22)26-28-27-25(32-26)19-33-17-16-31-24-7-3-2-4-8-24/h2-4,7-12,20,23H,5-6,13-19H2,1H3
InChIKeyAVDXRVLEHSGLFF-UHFFFAOYSA-N
XLogP5.11
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.11
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-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole (CID 59643561) is 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole is CC1CCCN1C1CCN(c2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)C1.
What is the InChIKey of 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is AVDXRVLEHSGLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-20-6-5-14-30(20)23-13-15-29(18-23)22-11-9-21(10-12-22)26-28-27-25(32-26)19-33-17-16-31-24-7-3-2-4-8-24/h2-4,7-12,20,23H,5-6,13-19H2,1H3.
What are the key properties of 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole?
2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 464.64 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 59643561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).