2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione

C27H30N4O2S — CID 67444593

IUPAC2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C27H30N4O2S/c32-26-21-9-3-4-10-22(21)27(33)31(26)18-20-8-2-1-7-19(20)17-29-13-15-30(16-14-29)25-23-11-5-6-12-24(23)34-28-25/h3-6,9-12,19-20H,1-2,7-8,13-18H2
InChIKeyUGUROFMSHXLSRO-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.52
Rot. Bonds5

About 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione

2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione (PubChem CID 67444593) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
PubChem CID67444593
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C27H30N4O2S/c32-26-21-9-3-4-10-22(21)27(33)31(26)18-20-8-2-1-7-19(20)17-29-13-15-30(16-14-29)25-23-11-5-6-12-24(23)34-28-25/h3-6,9-12,19-20H,1-2,7-8,13-18H2
InChIKeyUGUROFMSHXLSRO-UHFFFAOYSA-N
XLogP4.52
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.52
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

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
(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
(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,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
CID 125390269
(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
N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide
CID 58098203
2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone
CID 168985949
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione (CID 67444593) is 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione?
The InChIKey is UGUROFMSHXLSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c32-26-21-9-3-4-10-22(21)27(33)31(26)18-20-8-2-1-7-19(20)17-29-13-15-30(16-14-29)25-23-11-5-6-12-24(23)34-28-25/h3-6,9-12,19-20H,1-2,7-8,13-18H2.
What are the key properties of 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione?
2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione has a molecular weight of 474.63 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 67444593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).