2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide

C29H32N4O4S — CID 22591615

About 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide

2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide (PubChem CID 22591615) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
• PubChem CID: 22591615
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
• SMILES: Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4cccc(Oc5ccccc5)c4)CC3)ccc2s1
• InChI: InChI=1S/C29H32N4O4S/c1-21-30-27-17-25(10-11-28(27)38-21)36-20-23(34)18-32-12-14-33(15-13-32)19-29(35)31-22-6-5-9-26(16-22)37-24-7-3-2-4-8-24/h2-11,16-17,23,34H,12-15,18-20H2,1H3,(H,31,35)
• InChIKey: BCKICEBQWAXWQN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide?

The IUPAC name of 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide (CID 22591615) is 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide is Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4cccc(Oc5ccccc5)c4)CC3)ccc2s1.

What is the InChIKey of 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide?

The InChIKey is BCKICEBQWAXWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-21-30-27-17-25(10-11-28(27)38-21)36-20-23(34)18-32-12-14-33(15-13-32)19-29(35)31-22-6-5-9-26(16-22)37-24-7-3-2-4-8-24/h2-11,16-17,23,34H,12-15,18-20H2,1H3,(H,31,35).

What are the key properties of 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide?

2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide has a molecular weight of 532.67 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide is sourced from PubChem (CID 22591615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).