2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C24H32N4O2S — CID 57313596

IUPAC2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(C3=NSCc4ccccc43)CC1)CCCC2
InChIInChI=1S/C24H32N4O2S/c29-23-20-9-3-4-10-21(20)24(30)28(23)12-6-5-11-26-13-15-27(16-14-26)22-19-8-2-1-7-18(19)17-31-25-22/h1-2,7-8,29-30H,3-6,9-17H2
InChIKeyWUADLENMLSRQGB-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 57313596) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID57313596
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(C3=NSCc4ccccc43)CC1)CCCC2
InChIInChI=1S/C24H32N4O2S/c29-23-20-9-3-4-10-21(20)24(30)28(23)12-6-5-11-26-13-15-27(16-14-26)22-19-8-2-1-7-18(19)17-31-25-22/h1-2,7-8,29-30H,3-6,9-17H2
InChIKeyWUADLENMLSRQGB-UHFFFAOYSA-N
XLogP3.78
TPSA64.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
2-[[2-[[4-(4-Fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123449482
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326
2-[3-(4-Phenylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53714292
2-[4-(4-Phenylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53851834
2-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53861849
2-[4-[4-(4-Methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54004844
2-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54224181
2-(2-Sulfanylethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 54483379
2-[[1-(2-Phenylethyl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57233389
2-(2-Phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91046966
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 57313596) is 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCCN1CCN(C3=NSCc4ccccc43)CC1)CCCC2.
What is the InChIKey of 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is WUADLENMLSRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c29-23-20-9-3-4-10-21(20)24(30)28(23)12-6-5-11-26-13-15-27(16-14-26)22-19-8-2-1-7-18(19)17-31-25-22/h1-2,7-8,29-30H,3-6,9-17H2.
What are the key properties of 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 440.61 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 57313596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).