2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C27H34N4O2S — CID 123187811

IUPAC2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CC=CCC1CN1CCN(c3nsc4ccccc34)CC1)CCCC2
InChIInChI=1S/C27H34N4O2S/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/h1-2,5-6,11-12,19-20,32-33H,3-4,7-10,13-18H2
InChIKeyVVSJNQXUZXLEQF-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.79
Rot. Bonds5

About 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 123187811) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID123187811
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CC=CCC1CN1CCN(c3nsc4ccccc34)CC1)CCCC2
InChIInChI=1S/C27H34N4O2S/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/h1-2,5-6,11-12,19-20,32-33H,3-4,7-10,13-18H2
InChIKeyVVSJNQXUZXLEQF-UHFFFAOYSA-N
XLogP4.79
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol with MolForge

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Related Compounds

2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57313596
4-[[2-[[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90776737
(1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 90709633
(1S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 91045707
(1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 91475661
(1S,7S,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 123597172
4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123639696
(1R,7R,8R)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 123761971
4-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53692255
2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854205
2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53985543
4-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 54556070

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 123187811) is 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC1CC=CCC1CN1CCN(c3nsc4ccccc34)CC1)CCCC2.
What is the InChIKey of 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is VVSJNQXUZXLEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/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/h1-2,5-6,11-12,19-20,32-33H,3-4,7-10,13-18H2.
What are the key properties of 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 478.66 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 123187811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).