3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione

C28H36N6O4S2 — CID 5062301

IUPAC3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1NCn1nc(CCCCCCCCc2nn(CNc3ccccc3OC)c(=S)o2)oc1=S
InChIInChI=1S/C28H36N6O4S2/c1-35-23-15-11-9-13-21(23)29-19-33-27(39)37-25(31-33)17-7-5-3-4-6-8-18-26-32-34(28(40)38-26)20-30-22-14-10-12-16-24(22)36-2/h9-16,29-30H,3-8,17-20H2,1-2H3
InChIKeyGDRUHRVMABYAEU-UHFFFAOYSA-N
MW584.77 g/mol
LogP7.01
Rot. Bonds17

About 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione

3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione (PubChem CID 5062301) has the molecular formula C28H36N6O4S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione
PubChem CID5062301
Molecular FormulaC28H36N6O4S2
Molecular Weight584.77 g/mol
Exact Mass584.22
IUPAC Name3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1NCn1nc(CCCCCCCCc2nn(CNc3ccccc3OC)c(=S)o2)oc1=S
InChIInChI=1S/C28H36N6O4S2/c1-35-23-15-11-9-13-21(23)29-19-33-27(39)37-25(31-33)17-7-5-3-4-6-8-18-26-32-34(28(40)38-26)20-30-22-14-10-12-16-24(22)36-2/h9-16,29-30H,3-8,17-20H2,1-2H3
InChIKeyGDRUHRVMABYAEU-UHFFFAOYSA-N
XLogP7.01
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione (CID 5062301) is 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione is COc1ccccc1NCn1nc(CCCCCCCCc2nn(CNc3ccccc3OC)c(=S)o2)oc1=S.
What is the InChIKey of 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is GDRUHRVMABYAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S2/c1-35-23-15-11-9-13-21(23)29-19-33-27(39)37-25(31-33)17-7-5-3-4-6-8-18-26-32-34(28(40)38-26)20-30-22-14-10-12-16-24(22)36-2/h9-16,29-30H,3-8,17-20H2,1-2H3.
What are the key properties of 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione?
3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 584.77 g/mol, XLogP of 7.01, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyanilino)methyl]-5-[8-[4-[(2-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 5062301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).