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

C16H13Cl2N3O2 — CID 2962202

IUPAC3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C16H13Cl2N3O2/c17-12-4-3-11(6-13(12)18)14-7-15(23-21-14)16(22)20-9-10-2-1-5-19-8-10/h1-6,8,15H,7,9H2,(H,20,22)
InChIKeyQAYXQELDCXKXJF-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.20
Rot. Bonds4

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

3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962202) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962202
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C16H13Cl2N3O2/c17-12-4-3-11(6-13(12)18)14-7-15(23-21-14)16(22)20-9-10-2-1-5-19-8-10/h1-6,8,15H,7,9H2,(H,20,22)
InChIKeyQAYXQELDCXKXJF-UHFFFAOYSA-N
XLogP3.20
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962202) is 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is QAYXQELDCXKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c17-12-4-3-11(6-13(12)18)14-7-15(23-21-14)16(22)20-9-10-2-1-5-19-8-10/h1-6,8,15H,7,9H2,(H,20,22).
What are the key properties of 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 350.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).