3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione

C24H32N4O2S — CID 44518811

IUPAC3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCCCC2)CC(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H32N4O2S/c29-21-17-24(9-4-1-5-10-24)18-22(30)28(21)12-6-11-26-13-15-27(16-14-26)23-19-7-2-3-8-20(19)31-25-23/h2-3,7-8H,1,4-6,9-18H2
InChIKeyIWCHJZZMXONPHJ-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.91
Rot. Bonds5

About 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione

3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione (PubChem CID 44518811) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
PubChem CID44518811
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCCCC2)CC(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H32N4O2S/c29-21-17-24(9-4-1-5-10-24)18-22(30)28(21)12-6-11-26-13-15-27(16-14-26)23-19-7-2-3-8-20(19)31-25-23/h2-3,7-8H,1,4-6,9-18H2
InChIKeyIWCHJZZMXONPHJ-UHFFFAOYSA-N
XLogP3.91
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
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
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
8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one
CID 14280605
(3aR,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7a-hydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
CID 102254147
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 86275199
(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-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 21271611
(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione
CID 168985915
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione (CID 44518811) is 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione is O=C1CC2(CCCCC2)CC(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione?
The InChIKey is IWCHJZZMXONPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c29-21-17-24(9-4-1-5-10-24)18-22(30)28(21)12-6-11-26-13-15-27(16-14-26)23-19-7-2-3-8-20(19)31-25-23/h2-3,7-8H,1,4-6,9-18H2.
What are the key properties of 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione?
3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione has a molecular weight of 440.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 44518811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).