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

C29H34N4O3S — CID 68885125

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

2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide (PubChem CID 68885125) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide
• PubChem CID: 68885125
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4cccc5ccccc45)CC3)ccc2s1
• InChI: InChI=1S/C29H34N4O3S/c1-21-31-27-17-25(9-10-28(27)37-21)36-20-24(34)18-32-13-15-33(16-14-32)19-29(35)30-12-11-23-7-4-6-22-5-2-3-8-26(22)23/h2-10,17,24,34H,11-16,18-20H2,1H3,(H,30,35)/t24-/m1/s1
• InChIKey: STFCQYGNJULQET-XMMPIXPASA-N
• XLogP: 3.47
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide (CID 68885125) is 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide.

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

The canonical SMILES for 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide is Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4cccc5ccccc45)CC3)ccc2s1.

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

The InChIKey is STFCQYGNJULQET-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-21-31-27-17-25(9-10-28(27)37-21)36-20-24(34)18-32-13-15-33(16-14-32)19-29(35)30-12-11-23-7-4-6-22-5-2-3-8-26(22)23/h2-10,17,24,34H,11-16,18-20H2,1H3,(H,30,35)/t24-/m1/s1.

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

2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide has a molecular weight of 518.68 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-naphthalen-1-ylethyl)acetamide is sourced from PubChem (CID 68885125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).