(2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide

C21H21BrN2O2 — CID 52537710

IUPAC(2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
SMILESCc1noc(C)c1[C@H](C)C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-13(19-14(2)24-26-15(19)3)21(25)23-20(16-7-5-4-6-8-16)17-9-11-18(22)12-10-17/h4-13,20H,1-3H3,(H,23,25)/t13-,20-/m0/s1
InChIKeyWNWGSYSGBSDRTD-RBZFPXEDSA-N
MW413.32 g/mol
LogP5.06
Rot. Bonds5

About (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide

(2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide (PubChem CID 52537710) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
PubChem CID52537710
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name(2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
SMILESCc1noc(C)c1[C@H](C)C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-13(19-14(2)24-26-15(19)3)21(25)23-20(16-7-5-4-6-8-16)17-9-11-18(22)12-10-17/h4-13,20H,1-3H3,(H,23,25)/t13-,20-/m0/s1
InChIKeyWNWGSYSGBSDRTD-RBZFPXEDSA-N
XLogP5.06
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112761862
(2R)-N-benzhydryl-2-(4-bromophenoxy)propanamide
CID 7930955
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]propanamide
CID 95618392
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(ethylaminomethyl)phenyl]propanamide
CID 75469343
N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 41088769
methyl (2S)-2-[[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-2-phenylbutanoate
CID 95326951
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 75469342
2-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]benzamide
CID 79225808
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 78961689
(2S)-N-benzhydryl-2-chloropropanamide
CID 2113355
N-benzhydryl-2-sulfanylpropanamide
CID 107022267
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-(2,4,6-trichlorophenyl)propanehydrazide
CID 95275027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The IUPAC name of (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide (CID 52537710) is (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide is Cc1noc(C)c1[C@H](C)C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The InChIKey is WNWGSYSGBSDRTD-RBZFPXEDSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-13(19-14(2)24-26-15(19)3)21(25)23-20(16-7-5-4-6-8-16)17-9-11-18(22)12-10-17/h4-13,20H,1-3H3,(H,23,25)/t13-,20-/m0/s1.
What are the key properties of (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
(2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide has a molecular weight of 413.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide is sourced from PubChem (CID 52537710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).