3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide

C23H27N5O2 — CID 3238119

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccccc3N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H27N5O2/c1-17-7-9-18(10-8-17)23-25-22(30-26-23)12-11-21(29)24-19-5-3-4-6-20(19)28-15-13-27(2)14-16-28/h3-10H,11-16H2,1-2H3,(H,24,29)
InChIKeyNHXXAIOLFGICFD-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.37
Rot. Bonds6

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 3238119) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID3238119
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccccc3N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H27N5O2/c1-17-7-9-18(10-8-17)23-25-22(30-26-23)12-11-21(29)24-19-5-3-4-6-20(19)28-15-13-27(2)14-16-28/h3-10H,11-16H2,1-2H3,(H,24,29)
InChIKeyNHXXAIOLFGICFD-UHFFFAOYSA-N
XLogP3.37
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 3238119) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is NHXXAIOLFGICFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-7-9-18(10-8-17)23-25-22(30-26-23)12-11-21(29)24-19-5-3-4-6-20(19)28-15-13-27(2)14-16-28/h3-10H,11-16H2,1-2H3,(H,24,29).
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 3238119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).