4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C24H30N4O3S — CID 10389268

IUPAC4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CCC(C3)C2C(=O)N1CC(O)CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H30N4O3S/c29-17(14-28-23(30)20-15-5-6-16(13-15)21(20)24(28)31)7-8-26-9-11-27(12-10-26)22-18-3-1-2-4-19(18)32-25-22/h1-4,15-17,20-21,29H,5-14H2
InChIKeyGBEPMNFRBZKLRL-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.20
Rot. Bonds6

About 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10389268) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10389268
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CCC(C3)C2C(=O)N1CC(O)CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H30N4O3S/c29-17(14-28-23(30)20-15-5-6-16(13-15)21(20)24(28)31)7-8-26-9-11-27(12-10-26)22-18-3-1-2-4-19(18)32-25-22/h1-4,15-17,20-21,29H,5-14H2
InChIKeyGBEPMNFRBZKLRL-UHFFFAOYSA-N
XLogP2.20
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 140565620
(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pentyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11797924
(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;ethene
CID 159864004
(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 10575121
4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 67446128
(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
(1S,2S,6R,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2R,6S,7R,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;dihydrochloride
CID 169441911
(1S,2S,6R,7R,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457832
(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 169446962
(1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 58279949
3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 160761231
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10389268) is 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CCC(C3)C2C(=O)N1CC(O)CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GBEPMNFRBZKLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c29-17(14-28-23(30)20-15-5-6-16(13-15)21(20)24(28)31)7-8-26-9-11-27(12-10-26)22-18-3-1-2-4-19(18)32-25-22/h1-4,15-17,20-21,29H,5-14H2.
What are the key properties of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 454.60 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10389268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).