2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide

C22H32FN5O3 — CID 46051210

About 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide

2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 46051210) has the molecular formula C22H32FN5O3 and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 46051210
• Molecular Formula: C22H32FN5O3
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.25
• IUPAC Name: 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
• SMILES: CCN(CC)CC(O)CN1CCN(Cc2nc(C(=O)Nc3cccc(F)c3)co2)CC1
• InChI: InChI=1S/C22H32FN5O3/c1-3-26(4-2)13-19(29)14-27-8-10-28(11-9-27)15-21-25-20(16-31-21)22(30)24-18-7-5-6-17(23)12-18/h5-7,12,16,19,29H,3-4,8-11,13-15H2,1-2H3,(H,24,30)
• InChIKey: SHIBPRUIOYRLFY-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 46051210) is 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide is CCN(CC)CC(O)CN1CCN(Cc2nc(C(=O)Nc3cccc(F)c3)co2)CC1.

What is the InChIKey of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide?

The InChIKey is SHIBPRUIOYRLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O3/c1-3-26(4-2)13-19(29)14-27-8-10-28(11-9-27)15-21-25-20(16-31-21)22(30)24-18-7-5-6-17(23)12-18/h5-7,12,16,19,29H,3-4,8-11,13-15H2,1-2H3,(H,24,30).

What are the key properties of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide?

2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).