3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H14BrN3O2 — CID 2962230

IUPAC3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccnc1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H14BrN3O2/c17-13-5-1-4-12(7-13)14-8-15(22-20-14)16(21)19-10-11-3-2-6-18-9-11/h1-7,9,15H,8,10H2,(H,19,21)
InChIKeyQKBPXVLWZNBYKD-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.65
Rot. Bonds4

About 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962230) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962230
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccnc1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H14BrN3O2/c17-13-5-1-4-12(7-13)14-8-15(22-20-14)16(21)19-10-11-3-2-6-18-9-11/h1-7,9,15H,8,10H2,(H,19,21)
InChIKeyQKBPXVLWZNBYKD-UHFFFAOYSA-N
XLogP2.65
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962230) is 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cccnc1)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is QKBPXVLWZNBYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-13-5-1-4-12(7-13)14-8-15(22-20-14)16(21)19-10-11-3-2-6-18-9-11/h1-7,9,15H,8,10H2,(H,19,21).
What are the key properties of 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 360.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).