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

C22H22N4O3S — CID 76901039

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

1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea (PubChem CID 76901039) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
• PubChem CID: 76901039
• Molecular Formula: C22H22N4O3S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.14
• IUPAC Name: 1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
• SMILES: Cc1cnc(NC(=O)NCC2=NOC(COc3ccccc3-c3ccccc3)C2)s1
• InChI: InChI=1S/C22H22N4O3S/c1-15-12-24-22(30-15)25-21(27)23-13-17-11-18(29-26-17)14-28-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-10,12,18H,11,13-14H2,1H3,(H2,23,24,25,27)
• InChIKey: GSWRRLACBBQPKQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea (CID 76901039) is 1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea.

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

The canonical SMILES for 1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea is Cc1cnc(NC(=O)NCC2=NOC(COc3ccccc3-c3ccccc3)C2)s1.

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

The InChIKey is GSWRRLACBBQPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-12-24-22(30-15)25-21(27)23-13-17-11-18(29-26-17)14-28-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-10,12,18H,11,13-14H2,1H3,(H2,23,24,25,27).

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

1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea has a molecular weight of 422.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea is sourced from PubChem (CID 76901039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).