N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide

C23H21N3O2S — CID 122186485

IUPACN-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C23H21N3O2S/c24-19-8-4-5-9-20(19)25-22(27)18-12-10-16(11-13-18)15-29-23-26-21(14-28-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,27)/t21-/m1/s1
InChIKeyRALPPESOHBXWNC-OAQYLSRUSA-N
MW403.51 g/mol
LogP4.88
Rot. Bonds5

About N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 122186485) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
PubChem CID122186485
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C23H21N3O2S/c24-19-8-4-5-9-20(19)25-22(27)18-12-10-16(11-13-18)15-29-23-26-21(14-28-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,27)/t21-/m1/s1
InChIKeyRALPPESOHBXWNC-OAQYLSRUSA-N
XLogP4.88
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide (CID 122186485) is N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CO2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is RALPPESOHBXWNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N3O2S/c24-19-8-4-5-9-20(19)25-22(27)18-12-10-16(11-13-18)15-29-23-26-21(14-28-23)17-6-2-1-3-7-17/h1-13,21H,14-15,24H2,(H,25,27)/t21-/m1/s1.
What are the key properties of N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 403.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 122186485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).