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

C23H26N4O4S2 — CID 16873960

IUPAC[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)cc3s2)CC1
InChIInChI=1S/C23H26N4O4S2/c1-25-12-14-26(15-13-25)23-24-20-9-6-18(16-21(20)32-23)31-22(28)17-4-7-19(8-5-17)33(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3
InChIKeyLOGFSTLJAQMSBQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.05
Rot. Bonds5

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

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16873960) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16873960
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)cc3s2)CC1
InChIInChI=1S/C23H26N4O4S2/c1-25-12-14-26(15-13-25)23-24-20-9-6-18(16-21(20)32-23)31-22(28)17-4-7-19(8-5-17)33(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3
InChIKeyLOGFSTLJAQMSBQ-UHFFFAOYSA-N
XLogP3.05
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 43981605
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[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-acetylbenzoate
CID 8611178
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
CID 16874070
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43981596
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 16873960) is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is CN1CCN(c2nc3ccc(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)cc3s2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is LOGFSTLJAQMSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-25-12-14-26(15-13-25)23-24-20-9-6-18(16-21(20)32-23)31-22(28)17-4-7-19(8-5-17)33(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 486.62 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16873960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).