6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride

C15H22ClN3S — CID 82020498

IUPAC6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
SMILESCCCCc1ccc2nc(N3CCNCC3)sc2c1.Cl
InChIInChI=1S/C15H21N3S.ClH/c1-2-3-4-12-5-6-13-14(11-12)19-15(17-13)18-9-7-16-8-10-18;/h5-6,11,16H,2-4,7-10H2,1H3;1H
InChIKeyKDDXKPYYJUBJLZ-UHFFFAOYSA-N
MW311.88 g/mol
LogP3.47
Rot. Bonds4

About 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride

6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride (PubChem CID 82020498) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
PubChem CID82020498
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
SMILESCCCCc1ccc2nc(N3CCNCC3)sc2c1.Cl
InChIInChI=1S/C15H21N3S.ClH/c1-2-3-4-12-5-6-13-14(11-12)19-15(17-13)18-9-7-16-8-10-18;/h5-6,11,16H,2-4,7-10H2,1H3;1H
InChIKeyKDDXKPYYJUBJLZ-UHFFFAOYSA-N
XLogP3.47
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-piperazin-1-yl-1,3-benzothiazole
CID 42281675
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
CID 68654648
6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
2-[1-(6-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172891718
5-methyl-2-piperazin-1-yl-4-(4-propylphenyl)-1,3-thiazole
CID 82162161
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride (CID 82020498) is 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride is CCCCc1ccc2nc(N3CCNCC3)sc2c1.Cl.
What is the InChIKey of 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride?
The InChIKey is KDDXKPYYJUBJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S.ClH/c1-2-3-4-12-5-6-13-14(11-12)19-15(17-13)18-9-7-16-8-10-18;/h5-6,11,16H,2-4,7-10H2,1H3;1H.
What are the key properties of 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride?
6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride has a molecular weight of 311.88 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-piperazin-1-yl-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 82020498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).