3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea

C28H32FN5O2S — CID 1199557

About 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea

3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea (PubChem CID 1199557) has the molecular formula C28H32FN5O2S and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
• PubChem CID: 1199557
• Molecular Formula: C28H32FN5O2S
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.23
• IUPAC Name: 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
• SMILES: CC(C)N(Cc1nc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H32FN5O2S/c1-21(2)34(28(36)31-24-13-7-6-12-23(24)29)19-26-30-25(20-37-26)27(35)33-17-15-32(16-18-33)14-8-11-22-9-4-3-5-10-22/h3-13,20-21H,14-19H2,1-2H3,(H,31,36)/b11-8+
• InChIKey: MDKBYPYSQNONES-DHZHZOJOSA-N
• XLogP: 5.20
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?

The IUPAC name of 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea (CID 1199557) is 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea.

What is the SMILES notation for 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?

The canonical SMILES for 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea is CC(C)N(Cc1nc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1)C(=O)Nc1ccccc1F.

What is the InChIKey of 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?

The InChIKey is MDKBYPYSQNONES-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H32FN5O2S/c1-21(2)34(28(36)31-24-13-7-6-12-23(24)29)19-26-30-25(20-37-26)27(35)33-17-15-32(16-18-33)14-8-11-22-9-4-3-5-10-22/h3-13,20-21H,14-19H2,1-2H3,(H,31,36)/b11-8+.

What are the key properties of 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea?

3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea has a molecular weight of 521.66 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 1199557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).