2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

C25H31N5O2 — CID 56517876

IUPAC2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCN1CCN(c2ccccc2CNC(=O)c2ccccc2-c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C25H31N5O2/c1-25(2,3)24-27-23(32-28-24)20-11-7-6-10-19(20)22(31)26-17-18-9-5-8-12-21(18)30-15-13-29(4)14-16-30/h5-12H,13-17H2,1-4H3,(H,26,31)
InChIKeyWDOWNIJEDQNHBV-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.72
Rot. Bonds5

About 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (PubChem CID 56517876) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
PubChem CID56517876
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCN1CCN(c2ccccc2CNC(=O)c2ccccc2-c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C25H31N5O2/c1-25(2,3)24-27-23(32-28-24)20-11-7-6-10-19(20)22(31)26-17-18-9-5-8-12-21(18)30-15-13-29(4)14-16-30/h5-12H,13-17H2,1-4H3,(H,26,31)
InChIKeyWDOWNIJEDQNHBV-UHFFFAOYSA-N
XLogP3.72
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
CID 52879974
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
N-(3-aminobutyl)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzamide
CID 119499680
2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698292
4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541919
(2R)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]propanoic acid
CID 119244546
5-bromo-2-chloro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56518298
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 56517786
1-benzyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
CID 56517580
2-cyclopentylsulfanyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 56518163
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide
CID 56518359
1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119791

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (CID 56517876) is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is CN1CCN(c2ccccc2CNC(=O)c2ccccc2-c2nc(C(C)(C)C)no2)CC1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The InChIKey is WDOWNIJEDQNHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-25(2,3)24-27-23(32-28-24)20-11-7-6-10-19(20)22(31)26-17-18-9-5-8-12-21(18)30-15-13-29(4)14-16-30/h5-12H,13-17H2,1-4H3,(H,26,31).
What are the key properties of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide has a molecular weight of 433.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 56517876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).