8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol

C22H22N4OS2 — CID 30740699

IUPAC8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol
SMILESOc1ccc2ccncc2c1CN1CCN(Cc2csc(-c3ccsc3)n2)CC1
InChIInChI=1S/C22H22N4OS2/c27-21-2-1-16-3-5-23-11-19(16)20(21)13-26-8-6-25(7-9-26)12-18-15-29-22(24-18)17-4-10-28-14-17/h1-5,10-11,14-15,27H,6-9,12-13H2
InChIKeyJCUJXFFWJDUNFD-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.44
Rot. Bonds5

About 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol

8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol (PubChem CID 30740699) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol.

Molecular Properties

Compound Name8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol
PubChem CID30740699
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol
SMILESOc1ccc2ccncc2c1CN1CCN(Cc2csc(-c3ccsc3)n2)CC1
InChIInChI=1S/C22H22N4OS2/c27-21-2-1-16-3-5-23-11-19(16)20(21)13-26-8-6-25(7-9-26)12-18-15-29-22(24-18)17-4-10-28-14-17/h1-5,10-11,14-15,27H,6-9,12-13H2
InChIKeyJCUJXFFWJDUNFD-UHFFFAOYSA-N
XLogP4.44
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol with MolForge

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Related Compounds

2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 31313736
4-methyl-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 80703386
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 30412348
1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 55130969
N-(4-fluorophenyl)-2-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 8804931
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole
CID 60916712
4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-thiophen-3-yl-1,3-thiazole
CID 63873907
4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 113345871
4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 24606979
4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24681499
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
4-[(3-piperazin-1-ylazetidin-1-yl)methyl]-2-thiophen-3-yl-1,3-thiazole
CID 66197338

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol?
The IUPAC name of 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol (CID 30740699) is 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol.
What is the SMILES notation for 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol?
The canonical SMILES for 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol is Oc1ccc2ccncc2c1CN1CCN(Cc2csc(-c3ccsc3)n2)CC1.
What is the InChIKey of 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol?
The InChIKey is JCUJXFFWJDUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c27-21-2-1-16-3-5-23-11-19(16)20(21)13-26-8-6-25(7-9-26)12-18-15-29-22(24-18)17-4-10-28-14-17/h1-5,10-11,14-15,27H,6-9,12-13H2.
What are the key properties of 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol?
8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol has a molecular weight of 422.58 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]isoquinolin-7-ol is sourced from PubChem (CID 30740699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).