1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea

C28H33ClN6O2S — CID 162658717

About 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea

1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea (PubChem CID 162658717) has the molecular formula C28H33ClN6O2S and a molecular weight of 553.13 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
• PubChem CID: 162658717
• Molecular Formula: C28H33ClN6O2S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
• SMILES: CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
• InChI: InChI=1S/C28H33ClN6O2S/c1-2-35-18-25(32-28(37)30-16-20-3-6-22(29)7-4-20)24-15-21(5-8-26(24)35)27-31-23(19-38-27)17-34-11-9-33(10-12-34)13-14-36/h3-8,15,18-19,36H,2,9-14,16-17H2,1H3,(H2,30,32,37)
• InChIKey: MUNWJTTXXMKZLU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 85.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea (CID 162658717) is 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea is CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea?

The InChIKey is MUNWJTTXXMKZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2S/c1-2-35-18-25(32-28(37)30-16-20-3-6-22(29)7-4-20)24-15-21(5-8-26(24)35)27-31-23(19-38-27)17-34-11-9-33(10-12-34)13-14-36/h3-8,15,18-19,36H,2,9-14,16-17H2,1H3,(H2,30,32,37).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea?

1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea has a molecular weight of 553.13 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]urea is sourced from PubChem (CID 162658717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).