2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione

C23H23FN4O2S — CID 67885587

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
SMILESO=C1c2cccc(F)c2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H23FN4O2S/c24-18-8-5-7-17-20(18)23(30)28(22(17)29)11-4-3-10-26-12-14-27(15-13-26)21-16-6-1-2-9-19(16)31-25-21/h1-2,5-9H,3-4,10-15H2
InChIKeyPUMASYLQCZMGIT-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.63
Rot. Bonds6

About 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione (PubChem CID 67885587) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
PubChem CID67885587
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
SMILESO=C1c2cccc(F)c2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H23FN4O2S/c24-18-8-5-7-17-20(18)23(30)28(22(17)29)11-4-3-10-26-12-14-27(15-13-26)21-16-6-1-2-9-19(16)31-25-21/h1-2,5-9H,3-4,10-15H2
InChIKeyPUMASYLQCZMGIT-UHFFFAOYSA-N
XLogP3.63
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride
CID 67835829
2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959542
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 10873758
(3aR,4S,7R,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10599242
2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
CID 67444593
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 13320443
3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 44518811
8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid
CID 70374704
2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride
CID 67836671

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione (CID 67885587) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione is O=C1c2cccc(F)c2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione?
The InChIKey is PUMASYLQCZMGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-18-8-5-7-17-20(18)23(30)28(22(17)29)11-4-3-10-26-12-14-27(15-13-26)21-16-6-1-2-9-19(16)31-25-21/h1-2,5-9H,3-4,10-15H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione has a molecular weight of 438.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 67885587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).