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

C21H26N4O5S — CID 87956215

IUPAC2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(C(C(N)=O)C4=CC=COO4)CC3)ccc2s1
InChIInChI=1S/C21H26N4O5S/c1-14-23-17-11-16(4-5-19(17)31-14)28-13-15(26)12-24-6-8-25(9-7-24)20(21(22)27)18-3-2-10-29-30-18/h2-5,10-11,15,20,26H,6-9,12-13H2,1H3,(H2,22,27)/t15-,20?/m1/s1
InChIKeyXGKXLKXQXWMSTD-IWPPFLRJSA-N
MW446.53 g/mol
LogP1.18
Rot. Bonds8

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

2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (PubChem CID 87956215) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
PubChem CID87956215
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(C(C(N)=O)C4=CC=COO4)CC3)ccc2s1
InChIInChI=1S/C21H26N4O5S/c1-14-23-17-11-16(4-5-19(17)31-14)28-13-15(26)12-24-6-8-25(9-7-24)20(21(22)27)18-3-2-10-29-30-18/h2-5,10-11,15,20,26H,6-9,12-13H2,1H3,(H2,22,27)/t15-,20?/m1/s1
InChIKeyXGKXLKXQXWMSTD-IWPPFLRJSA-N
XLogP1.18
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
CID 11489435
4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide
CID 10184540
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 10276097
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10299739
[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid
CID 87824752
N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69220958
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide
CID 91352526
(2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 69008465

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (CID 87956215) is 2-(1,2-dioxin-3-yl)-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 2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-(1,2-dioxin-3-yl)-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(C(C(N)=O)C4=CC=COO4)CC3)ccc2s1.
What is the InChIKey of 2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
The InChIKey is XGKXLKXQXWMSTD-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-14-23-17-11-16(4-5-19(17)31-14)28-13-15(26)12-24-6-8-25(9-7-24)20(21(22)27)18-3-2-10-29-30-18/h2-5,10-11,15,20,26H,6-9,12-13H2,1H3,(H2,22,27)/t15-,20?/m1/s1.
What are the key properties of 2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dioxin-3-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 87956215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).