1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea

C24H21N5O3 — CID 76901035

About 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea

1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea (PubChem CID 76901035) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
• PubChem CID: 76901035
• Molecular Formula: C24H21N5O3
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.16
• IUPAC Name: 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
• SMILES: N#Cc1ccc(NC(=O)NCC2=NOC(COc3ccccc3-c3ccccc3)C2)cn1
• InChI: InChI=1S/C24H21N5O3/c25-13-18-10-11-19(14-26-18)28-24(30)27-15-20-12-21(32-29-20)16-31-23-9-5-4-8-22(23)17-6-2-1-3-7-17/h1-11,14,21H,12,15-16H2,(H2,27,28,30)
• InChIKey: GUZJIXVUFKTHGV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?

The IUPAC name of 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea (CID 76901035) is 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea.

What is the SMILES notation for 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?

The canonical SMILES for 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea is N#Cc1ccc(NC(=O)NCC2=NOC(COc3ccccc3-c3ccccc3)C2)cn1.

What is the InChIKey of 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?

The InChIKey is GUZJIXVUFKTHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c25-13-18-10-11-19(14-26-18)28-24(30)27-15-20-12-21(32-29-20)16-31-23-9-5-4-8-22(23)17-6-2-1-3-7-17/h1-11,14,21H,12,15-16H2,(H2,27,28,30).

What are the key properties of 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?

1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea has a molecular weight of 427.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea is sourced from PubChem (CID 76901035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).