3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea

C26H31FN4O2S — CID 46027968

About 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea

3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea (PubChem CID 46027968) has the molecular formula C26H31FN4O2S and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea
• PubChem CID: 46027968
• Molecular Formula: C26H31FN4O2S
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.22
• IUPAC Name: 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea
• SMILES: COCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1C)C(=S)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H31FN4O2S/c1-19-8-6-7-15-31(19)25-23(24(29-33-25)20-9-4-3-5-10-20)18-30(16-17-32-2)26(34)28-22-13-11-21(27)12-14-22/h3-5,9-14,19H,6-8,15-18H2,1-2H3,(H,28,34)
• InChIKey: IMESLMCNUUBFCZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 53.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea?

The IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea (CID 46027968) is 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea.

What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea?

The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea is COCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1C)C(=S)Nc1ccc(F)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea?

The InChIKey is IMESLMCNUUBFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2S/c1-19-8-6-7-15-31(19)25-23(24(29-33-25)20-9-4-3-5-10-20)18-30(16-17-32-2)26(34)28-22-13-11-21(27)12-14-22/h3-5,9-14,19H,6-8,15-18H2,1-2H3,(H,28,34).

What are the key properties of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea?

3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea has a molecular weight of 482.63 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea is sourced from PubChem (CID 46027968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).