(E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one

C19H17N3O3S — CID 155873264

About (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 155873264) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 155873264
• Molecular Formula: C19H17N3O3S
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.10
• IUPAC Name: (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1cccs1)N1CCc2onc(COc3cccnc3)c2C1
• InChI: InChI=1S/C19H17N3O3S/c23-19(6-5-15-4-2-10-26-15)22-9-7-18-16(12-22)17(21-25-18)13-24-14-3-1-8-20-11-14/h1-6,8,10-11H,7,9,12-13H2/b6-5+
• InChIKey: ANDWGVBEJNRYMI-AATRIKPKSA-N
• XLogP: 3.31
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.43
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 155873264) is (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCc2onc(COc3cccnc3)c2C1.

What is the InChIKey of (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is ANDWGVBEJNRYMI-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-19(6-5-15-4-2-10-26-15)22-9-7-18-16(12-22)17(21-25-18)13-24-14-3-1-8-20-11-14/h1-6,8,10-11H,7,9,12-13H2/b6-5+.

What are the key properties of (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?

(E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 367.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 155873264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).