(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

C25H32N4O2S — CID 11797924

IUPAC(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
SMILESCC(CCCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H32N4O2S/c1-16(5-4-10-29-24(30)21-17-8-9-18(15-17)22(21)25(29)31)27-11-13-28(14-12-27)23-19-6-2-3-7-20(19)32-26-23/h2-3,6-7,16-18,21-22H,4-5,8-15H2,1H3/t16?,17-,18+,21+,22-
InChIKeyKUKWRAOKVRXHIV-GXMKGZLNSA-N
MW452.62 g/mol
LogP3.62
Rot. Bonds6

About (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

(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 (PubChem CID 11797924) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11797924
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name(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
SMILESCC(CCCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H32N4O2S/c1-16(5-4-10-29-24(30)21-17-8-9-18(15-17)22(21)25(29)31)27-11-13-28(14-12-27)23-19-6-2-3-7-20(19)32-26-23/h2-3,6-7,16-18,21-22H,4-5,8-15H2,1H3/t16?,17-,18+,21+,22-
InChIKeyKUKWRAOKVRXHIV-GXMKGZLNSA-N
XLogP3.62
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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-[[(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
(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
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
(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
1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane
CID 160847666
(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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of (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?
The InChIKey is KUKWRAOKVRXHIV-GXMKGZLNSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-16(5-4-10-29-24(30)21-17-8-9-18(15-17)22(21)25(29)31)27-11-13-28(14-12-27)23-19-6-2-3-7-20(19)32-26-23/h2-3,6-7,16-18,21-22H,4-5,8-15H2,1H3/t16?,17-,18+,21+,22-.
What are the key properties of (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?
(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 has a molecular weight of 452.62 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11797924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).