4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione

C14H15N5O3 — CID 117485412

IUPAC4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2cccc(-c3noc(CN)n3)c2)CC1=O
InChIInChI=1S/C14H15N5O3/c1-18-12(20)7-19(8-13(18)21)10-4-2-3-9(5-10)14-16-11(6-15)22-17-14/h2-5H,6-8,15H2,1H3
InChIKeyHGOFOJJBSZBZMS-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.00
Rot. Bonds3

About 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione

4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione (PubChem CID 117485412) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione
PubChem CID117485412
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2cccc(-c3noc(CN)n3)c2)CC1=O
InChIInChI=1S/C14H15N5O3/c1-18-12(20)7-19(8-13(18)21)10-4-2-3-9(5-10)14-16-11(6-15)22-17-14/h2-5H,6-8,15H2,1H3
InChIKeyHGOFOJJBSZBZMS-UHFFFAOYSA-N
XLogP0.00
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-methyl-3H-indol-2-one
CID 117362341
1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylpiperazine-2,5-dione
CID 117485419
1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylpiperazin-2-one
CID 117463582
1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea
CID 117370015
acetamide;[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151193
[3-[3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117312143
[3-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 43839720
[3-(3-cyclobutylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117330765
[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117438451
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
[3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112723
[3-(3-cyclobutyloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117364923

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione (CID 117485412) is 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione is CN1C(=O)CN(c2cccc(-c3noc(CN)n3)c2)CC1=O.
What is the InChIKey of 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione?
The InChIKey is HGOFOJJBSZBZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-18-12(20)7-19(8-13(18)21)10-4-2-3-9(5-10)14-16-11(6-15)22-17-14/h2-5H,6-8,15H2,1H3.
What are the key properties of 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione?
4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione has a molecular weight of 301.31 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione is sourced from PubChem (CID 117485412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).