2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole

C19H21N3OS — CID 90601897

IUPAC2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCN(Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C19H21N3OS/c1-23-16-7-8-17-18(13-16)24-19(20-17)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyMGZPVTLCZJCJBL-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.63
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole

2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole (PubChem CID 90601897) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
PubChem CID90601897
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCN(Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C19H21N3OS/c1-23-16-7-8-17-18(13-16)24-19(20-17)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyMGZPVTLCZJCJBL-UHFFFAOYSA-N
XLogP3.63
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 121081547
2-[3-benzyl-5-(6-phenoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-phenoxy-1,3-benzothiazole
CID 17067447
(4-benzylpiperazin-1-yl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 20883791
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 44896245
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 108775283
2-(2-chlorophenyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982902
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole (CID 90601897) is 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole is COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)sc2c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole?
The InChIKey is MGZPVTLCZJCJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-23-16-7-8-17-18(13-16)24-19(20-17)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole?
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole has a molecular weight of 339.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 90601897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).