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

C18H19N3O2S — CID 648547

IUPAC3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C18H19N3O2S/c22-24(23)17-9-5-4-8-16(17)18(19-24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyYHFJYMWLRGMVOH-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.95
Rot. Bonds2

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

3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 648547) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID648547
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C18H19N3O2S/c22-24(23)17-9-5-4-8-16(17)18(19-24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyYHFJYMWLRGMVOH-UHFFFAOYSA-N
XLogP1.95
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Benzenesulfonyl)-4-benzylpiperazine
CID 711024
3-(Piperazin-1-yl)-1,2-benzothiazole-1,1-dione
CID 695718
1,2-Benzisothiazole, 3-(1-pyrrolidinyl)-, 1,1-dioxide
CID 171275
N,N-diethyl-N'-[(4-fluorophenyl)sulfonyl]benzenecarboximidamide
CID 5843125
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 685567
N'-(1,1-dioxido-1,2-benzisothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide
CID 4164035
(1E,2E)-3-phenylacrylaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)hydrazone
CID 9639973
1,2-Benzisothiazole, 3-(hexahydro-1H-azepin-1-yl)-, 1,1-dioxide
CID 535203
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
CID 742754
1-(mesitylsulfonyl)-2-phenyl-4,5-dihydro-1H-imidazole
CID 971643
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 2550345
3-Morpholin-4-yl-benzo[d]isothiazole 1,1-dioxide
CID 433486

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide (CID 648547) is 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is YHFJYMWLRGMVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-24(23)17-9-5-4-8-16(17)18(19-24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide?
3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 341.44 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 648547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).