1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea

C24H26ClN5O3S — CID 27453895

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

1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea (PubChem CID 27453895) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 27453895
• Molecular Formula: C24H26ClN5O3S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.14
• IUPAC Name: 1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea
• SMILES: COc1ccccc1N1CCN(C(=O)CCc2csc(NC(=O)Nc3cccc(Cl)c3)n2)CC1
• InChI: InChI=1S/C24H26ClN5O3S/c1-33-21-8-3-2-7-20(21)29-11-13-30(14-12-29)22(31)10-9-19-16-34-24(27-19)28-23(32)26-18-6-4-5-17(25)15-18/h2-8,15-16H,9-14H2,1H3,(H2,26,27,28,32)
• InChIKey: PCYNINZEOZCHSU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea (CID 27453895) is 1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea is COc1ccccc1N1CCN(C(=O)CCc2csc(NC(=O)Nc3cccc(Cl)c3)n2)CC1.

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

The InChIKey is PCYNINZEOZCHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-33-21-8-3-2-7-20(21)29-11-13-30(14-12-29)22(31)10-9-19-16-34-24(27-19)28-23(32)26-18-6-4-5-17(25)15-18/h2-8,15-16H,9-14H2,1H3,(H2,26,27,28,32).

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

1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea has a molecular weight of 500.02 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 27453895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).