4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline

C13H17N5O — CID 28720191

IUPAC4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCN1CCN(c2nnc(-c3ccc(N)cc3)o2)CC1
InChIInChI=1S/C13H17N5O/c1-17-6-8-18(9-7-17)13-16-15-12(19-13)10-2-4-11(14)5-3-10/h2-5H,6-9,14H2,1H3
InChIKeyPSQUHKFVYNFKRS-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.07
Rot. Bonds2

About 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline

4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 28720191) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID28720191
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCN1CCN(c2nnc(-c3ccc(N)cc3)o2)CC1
InChIInChI=1S/C13H17N5O/c1-17-6-8-18(9-7-17)13-16-15-12(19-13)10-2-4-11(14)5-3-10/h2-5H,6-9,14H2,1H3
InChIKeyPSQUHKFVYNFKRS-UHFFFAOYSA-N
XLogP1.07
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline (CID 28720191) is 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline is CN1CCN(c2nnc(-c3ccc(N)cc3)o2)CC1.
What is the InChIKey of 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is PSQUHKFVYNFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-17-6-8-18(9-7-17)13-16-15-12(19-13)10-2-4-11(14)5-3-10/h2-5H,6-9,14H2,1H3.
What are the key properties of 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline?
4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 28720191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).