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

C27H38N4O3S — CID 69220958

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

N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (PubChem CID 69220958) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• PubChem CID: 69220958
• Molecular Formula: C27H38N4O3S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.27
• IUPAC Name: N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NC45CC6CC(CC(C6)C4)C5)CC3)ccc2s1
• InChI: InChI=1S/C27H38N4O3S/c1-18-28-24-11-23(2-3-25(24)35-18)34-17-22(32)15-30-4-6-31(7-5-30)16-26(33)29-27-12-19-8-20(13-27)10-21(9-19)14-27/h2-3,11,19-22,32H,4-10,12-17H2,1H3,(H,29,33)/t19?,20?,21?,22-,27?/m1/s1
• InChIKey: KWYKITLBOSGZKX-CSCIYHFESA-N
• XLogP: 3.05
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (CID 69220958) is N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NC45CC6CC(CC(C6)C4)C5)CC3)ccc2s1.

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

The InChIKey is KWYKITLBOSGZKX-CSCIYHFESA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-18-28-24-11-23(2-3-25(24)35-18)34-17-22(32)15-30-4-6-31(7-5-30)16-26(33)29-27-12-19-8-20(13-27)10-21(9-19)14-27/h2-3,11,19-22,32H,4-10,12-17H2,1H3,(H,29,33)/t19?,20?,21?,22-,27?/m1/s1.

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

N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 498.69 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 69220958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).