4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

C21H23ClFN3OS — CID 13232485

IUPAC4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS.ClH/c22-17-9-7-16(8-10-17)19(26)5-3-11-24-12-14-25(15-13-24)21-18-4-1-2-6-20(18)27-23-21;/h1-2,4,6-10H,3,5,11-15H2;1H
InChIKeyVCIQPIDXVCQGRT-UHFFFAOYSA-N
MW419.95 g/mol
LogP4.64
Rot. Bonds6

About 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 13232485) has the molecular formula C21H23ClFN3OS and a molecular weight of 419.95 g/mol. Its IUPAC name is 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
PubChem CID13232485
Molecular FormulaC21H23ClFN3OS
Molecular Weight419.95 g/mol
Exact Mass419.12
IUPAC Name4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS.ClH/c22-17-9-7-16(8-10-17)19(26)5-3-11-24-12-14-25(15-13-24)21-18-4-1-2-6-20(18)27-23-21;/h1-2,4,6-10H,3,5,11-15H2;1H
InChIKeyVCIQPIDXVCQGRT-UHFFFAOYSA-N
XLogP4.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride with MolForge

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Related Compounds

5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde
CID 21162101
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 45259400
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
CID 56943596
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (CID 13232485) is 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is Cl.O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is VCIQPIDXVCQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS.ClH/c22-17-9-7-16(8-10-17)19(26)5-3-11-24-12-14-25(15-13-24)21-18-4-1-2-6-20(18)27-23-21;/h1-2,4,6-10H,3,5,11-15H2;1H.
What are the key properties of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 13232485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).