1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea

C22H21Cl2N5O2S — CID 16897565

About 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea

1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 16897565) has the molecular formula C22H21Cl2N5O2S and a molecular weight of 490.42 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
• PubChem CID: 16897565
• Molecular Formula: C22H21Cl2N5O2S
• Molecular Weight: 490.42 g/mol
• Exact Mass: 489.08
• IUPAC Name: 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
• SMILES: Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C22H21Cl2N5O2S/c1-14-19(32-22(25-14)27-21(31)26-17-7-5-15(23)6-8-17)20(30)29-11-9-28(10-12-29)18-4-2-3-16(24)13-18/h2-8,13H,9-12H2,1H3,(H2,25,26,27,31)
• InChIKey: OTJBGWHWELFFQA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea (CID 16897565) is 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea?

The InChIKey is OTJBGWHWELFFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2S/c1-14-19(32-22(25-14)27-21(31)26-17-7-5-15(23)6-8-17)20(30)29-11-9-28(10-12-29)18-4-2-3-16(24)13-18/h2-8,13H,9-12H2,1H3,(H2,25,26,27,31).

What are the key properties of 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea?

1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 490.42 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 16897565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).