[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate

C26H25N3O2S — CID 16874090

IUPAC[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc(Cc5ccccc5)cc4)cc3s2)CC1
InChIInChI=1S/C26H25N3O2S/c1-28-13-15-29(16-14-28)26-27-23-12-11-22(18-24(23)32-26)31-25(30)21-9-7-20(8-10-21)17-19-5-3-2-4-6-19/h2-12,18H,13-17H2,1H3
InChIKeyDDEQUUMBUBAJQD-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.86
Rot. Bonds5

About [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate (PubChem CID 16874090) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
PubChem CID16874090
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc(Cc5ccccc5)cc4)cc3s2)CC1
InChIInChI=1S/C26H25N3O2S/c1-28-13-15-29(16-14-28)26-27-23-12-11-22(18-24(23)32-26)31-25(30)21-9-7-20(8-10-21)17-19-5-3-2-4-6-19/h2-12,18H,13-17H2,1H3
InChIKeyDDEQUUMBUBAJQD-UHFFFAOYSA-N
XLogP4.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate
CID 8611284
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
CID 16874070
(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16830073

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate (CID 16874090) is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate is CN1CCN(c2nc3ccc(OC(=O)c4ccc(Cc5ccccc5)cc4)cc3s2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
The InChIKey is DDEQUUMBUBAJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-28-13-15-29(16-14-28)26-27-23-12-11-22(18-24(23)32-26)31-25(30)21-9-7-20(8-10-21)17-19-5-3-2-4-6-19/h2-12,18H,13-17H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate?
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate has a molecular weight of 443.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate is sourced from PubChem (CID 16874090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).