[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate

C20H29N3O4S — CID 90763925

IUPAC[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate
SMILESCc1nc2cc(OCC(COC(=O)N3CCNCC3)OC(C)(C)C)ccc2s1
InChIInChI=1S/C20H29N3O4S/c1-14-22-17-11-15(5-6-18(17)28-14)25-12-16(27-20(2,3)4)13-26-19(24)23-9-7-21-8-10-23/h5-6,11,16,21H,7-10,12-13H2,1-4H3
InChIKeyHRAKWUVMCLPIGV-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.21
Rot. Bonds6

About [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate

[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate (PubChem CID 90763925) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate
PubChem CID90763925
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate
SMILESCc1nc2cc(OCC(COC(=O)N3CCNCC3)OC(C)(C)C)ccc2s1
InChIInChI=1S/C20H29N3O4S/c1-14-22-17-11-15(5-6-18(17)28-14)25-12-16(27-20(2,3)4)13-26-19(24)23-9-7-21-8-10-23/h5-6,11,16,21H,7-10,12-13H2,1-4H3
InChIKeyHRAKWUVMCLPIGV-UHFFFAOYSA-N
XLogP3.21
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate?
The IUPAC name of [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate (CID 90763925) is [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate.
What is the SMILES notation for [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate?
The canonical SMILES for [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate is Cc1nc2cc(OCC(COC(=O)N3CCNCC3)OC(C)(C)C)ccc2s1.
What is the InChIKey of [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate?
The InChIKey is HRAKWUVMCLPIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-14-22-17-11-15(5-6-18(17)28-14)25-12-16(27-20(2,3)4)13-26-19(24)23-9-7-21-8-10-23/h5-6,11,16,21H,7-10,12-13H2,1-4H3.
What are the key properties of [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate?
[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate is sourced from PubChem (CID 90763925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).