(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide

C17H14BrFN2O2 — CID 2228820

IUPAC(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1C=C(c2cccc(Br)c2)NO1
InChIInChI=1S/C17H14BrFN2O2/c18-13-3-1-2-12(8-13)15-9-16(23-21-15)17(22)20-10-11-4-6-14(19)7-5-11/h1-9,16,21H,10H2,(H,20,22)/t16-/m0/s1
InChIKeyBPFNACKUSMASMI-INIZCTEOSA-N
MW377.21 g/mol
LogP3.15
Rot. Bonds4

About (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2228820) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2228820
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1C=C(c2cccc(Br)c2)NO1
InChIInChI=1S/C17H14BrFN2O2/c18-13-3-1-2-12(8-13)15-9-16(23-21-15)17(22)20-10-11-4-6-14(19)7-5-11/h1-9,16,21H,10H2,(H,20,22)/t16-/m0/s1
InChIKeyBPFNACKUSMASMI-INIZCTEOSA-N
XLogP3.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 91336488
(5R)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2228819
N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57226665
(5R)-3-(3-bromophenyl)-N-[(2R)-1-methoxypropan-2-yl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 1842023
(5R)-3-(3-bromophenyl)-N-[(2S)-1-methoxypropan-2-yl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 1842025
(5S)-3-(3-bromophenyl)-N-[(2R)-1-methoxypropan-2-yl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 1842026
(5S)-3-(3-bromophenyl)-N-[(2S)-1-methoxypropan-2-yl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 1842028
2-bromo-N-[[(5R)-3-phenyl-2,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 1953459
2-bromo-N-[[(5S)-3-phenyl-2,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 1953460
(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2217142
(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2217143
(5S)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2217144

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide (CID 2228820) is (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccc(F)cc1)[C@@H]1C=C(c2cccc(Br)c2)NO1.
What is the InChIKey of (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BPFNACKUSMASMI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c18-13-3-1-2-12(8-13)15-9-16(23-21-15)17(22)20-10-11-4-6-14(19)7-5-11/h1-9,16,21H,10H2,(H,20,22)/t16-/m0/s1.
What are the key properties of (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 377.21 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2228820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).