4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

C20H28N6O3 — CID 59011565

IUPAC4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(C)Cn1c(-c2nonc2N)nc2cc(OCCCN3CCOCC3)ccc21
InChIInChI=1S/C20H28N6O3/c1-14(2)13-26-17-5-4-15(28-9-3-6-25-7-10-27-11-8-25)12-16(17)22-20(26)18-19(21)24-29-23-18/h4-5,12,14H,3,6-11,13H2,1-2H3,(H2,21,24)
InChIKeyHSSCDPPHJFXHJP-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.43
Rot. Bonds8

About 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 59011565) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
PubChem CID59011565
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(C)Cn1c(-c2nonc2N)nc2cc(OCCCN3CCOCC3)ccc21
InChIInChI=1S/C20H28N6O3/c1-14(2)13-26-17-5-4-15(28-9-3-6-25-7-10-27-11-8-25)12-16(17)22-20(26)18-19(21)24-29-23-18/h4-5,12,14H,3,6-11,13H2,1-2H3,(H2,21,24)
InChIKeyHSSCDPPHJFXHJP-UHFFFAOYSA-N
XLogP2.43
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine (CID 59011565) is 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine is CC(C)Cn1c(-c2nonc2N)nc2cc(OCCCN3CCOCC3)ccc21.
What is the InChIKey of 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is HSSCDPPHJFXHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-14(2)13-26-17-5-4-15(28-9-3-6-25-7-10-27-11-8-25)12-16(17)22-20(26)18-19(21)24-29-23-18/h4-5,12,14H,3,6-11,13H2,1-2H3,(H2,21,24).
What are the key properties of 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 400.48 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylpropyl)-5-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 59011565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).