2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole

C19H21N3S — CID 90601922

IUPAC2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C19H21N3S/c1-15-6-5-9-17-18(15)20-19(23-17)22-12-10-21(11-13-22)14-16-7-3-2-4-8-16/h2-9H,10-14H2,1H3
InChIKeyDBUPYOCGHIFQLI-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.93
Rot. Bonds3

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

2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole (PubChem CID 90601922) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
PubChem CID90601922
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C19H21N3S/c1-15-6-5-9-17-18(15)20-19(23-17)22-12-10-21(11-13-22)14-16-7-3-2-4-8-16/h2-9H,10-14H2,1H3
InChIKeyDBUPYOCGHIFQLI-UHFFFAOYSA-N
XLogP3.93
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4-ethyl-1,3-benzothiazole
CID 90601926
2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole
CID 90601986
2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 154829258
ethane;4-(4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 167513068
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941446
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941442
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 44896579
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
1-benzyl-4-(3-methyl-2-pyridinyl)piperazine
CID 130558033
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole (CID 90601922) is 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole is Cc1cccc2sc(N3CCN(Cc4ccccc4)CC3)nc12.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
The InChIKey is DBUPYOCGHIFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-15-6-5-9-17-18(15)20-19(23-17)22-12-10-21(11-13-22)14-16-7-3-2-4-8-16/h2-9H,10-14H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole has a molecular weight of 323.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 90601922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).