N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide

C21H19N5O2S — CID 118735153

IUPACN-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C21H19N5O2S/c22-16-4-1-2-5-17(16)24-21(27)15-9-7-14(8-10-15)12-23-13-19-25-20(26-28-19)18-6-3-11-29-18/h1-11,23H,12-13,22H2,(H,24,27)
InChIKeyRSBCERVMBISRML-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.92
Rot. Bonds7

About N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide (PubChem CID 118735153) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide
PubChem CID118735153
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C21H19N5O2S/c22-16-4-1-2-5-17(16)24-21(27)15-9-7-14(8-10-15)12-23-13-19-25-20(26-28-19)18-6-3-11-29-18/h1-11,23H,12-13,22H2,(H,24,27)
InChIKeyRSBCERVMBISRML-UHFFFAOYSA-N
XLogP3.92
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide (CID 118735153) is N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide?
The InChIKey is RSBCERVMBISRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c22-16-4-1-2-5-17(16)24-21(27)15-9-7-14(8-10-15)12-23-13-19-25-20(26-28-19)18-6-3-11-29-18/h1-11,23H,12-13,22H2,(H,24,27).
What are the key properties of N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide is sourced from PubChem (CID 118735153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).