2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole

C19H20ClN3S — CID 90601986

IUPAC2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C19H20ClN3S/c1-14-16(20)7-8-17-18(14)21-19(24-17)23-11-9-22(10-12-23)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyZWGNJNBGGBMUNC-UHFFFAOYSA-N
MW357.91 g/mol
LogP4.58
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole

2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole (PubChem CID 90601986) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole
PubChem CID90601986
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C19H20ClN3S/c1-14-16(20)7-8-17-18(14)21-19(24-17)23-11-9-22(10-12-23)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyZWGNJNBGGBMUNC-UHFFFAOYSA-N
XLogP4.58
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
CID 90601922
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
2-(4-benzylpiperazin-1-yl)-4-ethyl-1,3-benzothiazole
CID 90601926
4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 16849825
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941639
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
CID 121083667
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride
CID 121045993
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole
CID 16941669

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole (CID 90601986) is 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole is Cc1c(Cl)ccc2sc(N3CCN(Cc4ccccc4)CC3)nc12.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole?
The InChIKey is ZWGNJNBGGBMUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c1-14-16(20)7-8-17-18(14)21-19(24-17)23-11-9-22(10-12-23)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole?
2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole has a molecular weight of 357.91 g/mol, XLogP of 4.58, 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)-5-chloro-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 90601986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).