(2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide

C18H15BrN4O4 — CID 144813532

IUPAC(2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide
SMILESO=CN[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C18H15BrN4O4/c19-13-5-1-11(2-6-13)9-15(20-10-24)17(25)21-14-7-3-12(4-8-14)16-22-18(26)27-23-16/h1-8,10,15H,9H2,(H,20,24)(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKeyLSADXDFRRCYSCO-HNNXBMFYSA-N
MW431.25 g/mol
LogP2.09
Rot. Bonds7

About (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide

(2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide (PubChem CID 144813532) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide
PubChem CID144813532
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name(2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide
SMILESO=CN[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C18H15BrN4O4/c19-13-5-1-11(2-6-13)9-15(20-10-24)17(25)21-14-7-3-12(4-8-14)16-22-18(26)27-23-16/h1-8,10,15H,9H2,(H,20,24)(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKeyLSADXDFRRCYSCO-HNNXBMFYSA-N
XLogP2.09
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide (CID 144813532) is (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide is O=CN[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide?
The InChIKey is LSADXDFRRCYSCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15BrN4O4/c19-13-5-1-11(2-6-13)9-15(20-10-24)17(25)21-14-7-3-12(4-8-14)16-22-18(26)27-23-16/h1-8,10,15H,9H2,(H,20,24)(H,21,25)(H,22,23,26)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide?
(2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide has a molecular weight of 431.25 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-formamido-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 144813532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).