N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

C20H20BrN3O3 — CID 54361588

IUPACN-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)c1ccccc1
InChIInChI=1S/C20H20BrN3O3/c21-18-12-16(27-24-18)13-22-20(26)17(11-14-7-3-1-4-8-14)23-19(25)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,26)(H,23,25)/t16?,17-/m0/s1
InChIKeyUMWOZZYKDXTRCS-DJNXLDHESA-N
MW430.30 g/mol
LogP2.64
Rot. Bonds7

About N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 54361588) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID54361588
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC NameN-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)c1ccccc1
InChIInChI=1S/C20H20BrN3O3/c21-18-12-16(27-24-18)13-22-20(26)17(11-14-7-3-1-4-8-14)23-19(25)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,26)(H,23,25)/t16?,17-/m0/s1
InChIKeyUMWOZZYKDXTRCS-DJNXLDHESA-N
XLogP2.64
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10390214
N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 102548684
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54375541
N-[1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 42821216
benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 59806495
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321
benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 54524672
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 54361588) is N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is UMWOZZYKDXTRCS-DJNXLDHESA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-18-12-16(27-24-18)13-22-20(26)17(11-14-7-3-1-4-8-14)23-19(25)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,26)(H,23,25)/t16?,17-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 430.30 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 54361588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).