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

C18H25N3O4S — CID 58648534

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

methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate (PubChem CID 58648534) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
• PubChem CID: 58648534
• Molecular Formula: C18H25N3O4S
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.16
• IUPAC Name: methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
• SMILES: COC(=O)CN1CCN(C[C@@H](O)COc2ccc3sc(C)nc3c2)CC1
• InChI: InChI=1S/C18H25N3O4S/c1-13-19-16-9-15(3-4-17(16)26-13)25-12-14(22)10-20-5-7-21(8-6-20)11-18(23)24-2/h3-4,9,14,22H,5-8,10-12H2,1-2H3/t14-/m1/s1
• InChIKey: GGMIJYLUGRSTLK-CQSZACIVSA-N
• XLogP: 1.14
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate (CID 58648534) is methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C[C@@H](O)COc2ccc3sc(C)nc3c2)CC1.

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

The InChIKey is GGMIJYLUGRSTLK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13-19-16-9-15(3-4-17(16)26-13)25-12-14(22)10-20-5-7-21(8-6-20)11-18(23)24-2/h3-4,9,14,22H,5-8,10-12H2,1-2H3/t14-/m1/s1.

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

methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate has a molecular weight of 379.48 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 58648534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).