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

C13H16ClN5O — CID 116807852

IUPAC5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1CCN(c2noc(-c3ccc(Cl)cc3N)n2)CC1
InChIInChI=1S/C13H16ClN5O/c1-18-4-6-19(7-5-18)13-16-12(20-17-13)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7,15H2,1H3
InChIKeyXHTBYUGDGLCJPG-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.72
Rot. Bonds2

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

5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116807852) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116807852
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1CCN(c2noc(-c3ccc(Cl)cc3N)n2)CC1
InChIInChI=1S/C13H16ClN5O/c1-18-4-6-19(7-5-18)13-16-12(20-17-13)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7,15H2,1H3
InChIKeyXHTBYUGDGLCJPG-UHFFFAOYSA-N
XLogP1.72
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 28529083
6-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116807815
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560
3-methyl-4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]aniline
CID 146552480
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79077569
2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116807771
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
5-chloro-2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63094638
5-chloro-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788809
5-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1,2,4-oxadiazole
CID 146552774
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701313
3-fluoro-4-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 107795630

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116807852) is 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline is CN1CCN(c2noc(-c3ccc(Cl)cc3N)n2)CC1.
What is the InChIKey of 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XHTBYUGDGLCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-18-4-6-19(7-5-18)13-16-12(20-17-13)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7,15H2,1H3.
What are the key properties of 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline?
5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 293.76 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116807852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).