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

C24H23N3O2S — CID 122186544

IUPACN-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C24H23N3O2S/c25-21-8-4-5-9-22(21)27-23(28)19-12-10-18(11-13-19)16-30-24-26-20(15-29-24)14-17-6-2-1-3-7-17/h1-13,20H,14-16,25H2,(H,27,28)/t20-/m0/s1
InChIKeyNZBHFBGHVBAHOW-FQEVSTJZSA-N
MW417.53 g/mol
LogP4.75
Rot. Bonds6

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

N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 122186544) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
PubChem CID122186544
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC NameN-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C24H23N3O2S/c25-21-8-4-5-9-22(21)27-23(28)19-12-10-18(11-13-19)16-30-24-26-20(15-29-24)14-17-6-2-1-3-7-17/h1-13,20H,14-16,25H2,(H,27,28)/t20-/m0/s1
InChIKeyNZBHFBGHVBAHOW-FQEVSTJZSA-N
XLogP4.75
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.75
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-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide (CID 122186544) is N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CO2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is NZBHFBGHVBAHOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O2S/c25-21-8-4-5-9-22(21)27-23(28)19-12-10-18(11-13-19)16-30-24-26-20(15-29-24)14-17-6-2-1-3-7-17/h1-13,20H,14-16,25H2,(H,27,28)/t20-/m0/s1.
What are the key properties of N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 4.75, 6 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-benzyl-4,5-dihydro-1,3-oxazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 122186544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).