1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea

C22H21ClFN5O2S — CID 41159437

About 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea

1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 41159437) has the molecular formula C22H21ClFN5O2S and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
• PubChem CID: 41159437
• Molecular Formula: C22H21ClFN5O2S
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.11
• IUPAC Name: 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
• SMILES: O=C(Nc1ccc(F)cc1)Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1
• InChI: InChI=1S/C22H21ClFN5O2S/c23-15-2-1-3-19(12-15)28-8-10-29(11-9-28)20(30)13-18-14-32-22(26-18)27-21(31)25-17-6-4-16(24)5-7-17/h1-7,12,14H,8-11,13H2,(H2,25,26,27,31)
• InChIKey: GGVWDJYCKPBNCY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea (CID 41159437) is 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1.

What is the InChIKey of 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?

The InChIKey is GGVWDJYCKPBNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2S/c23-15-2-1-3-19(12-15)28-8-10-29(11-9-28)20(30)13-18-14-32-22(26-18)27-21(31)25-17-6-4-16(24)5-7-17/h1-7,12,14H,8-11,13H2,(H2,25,26,27,31).

What are the key properties of 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?

1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 473.96 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 41159437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).