butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate

C25H25N3O4S — CID 143521413

IUPACbutyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cc2ccccc2c(Oc2ccc3nc(N4CCOCC4)sc3c2)n1
InChIInChI=1S/C25H25N3O4S/c1-2-3-12-31-24(29)21-15-17-6-4-5-7-19(17)23(26-21)32-18-8-9-20-22(16-18)33-25(27-20)28-10-13-30-14-11-28/h4-9,15-16H,2-3,10-14H2,1H3
InChIKeyHGDKTAAQPLFZKV-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.43
Rot. Bonds7

About butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate

butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate (PubChem CID 143521413) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
PubChem CID143521413
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Namebutyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cc2ccccc2c(Oc2ccc3nc(N4CCOCC4)sc3c2)n1
InChIInChI=1S/C25H25N3O4S/c1-2-3-12-31-24(29)21-15-17-6-4-5-7-19(17)23(26-21)32-18-8-9-20-22(16-18)33-25(27-20)28-10-13-30-14-11-28/h4-9,15-16H,2-3,10-14H2,1H3
InChIKeyHGDKTAAQPLFZKV-UHFFFAOYSA-N
XLogP5.43
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
CID 67110404
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
4-butoxy-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 46813412
butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
CID 78823510
(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16830073
(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 20889798
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 171995182
methyl 2-[(2-morpholin-4-yl-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 46261528
N-[(2-ethoxyphenyl)methyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 20886710
butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609345
1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-oxoquinoline-4-carboxamide
CID 55756456

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
The IUPAC name of butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate (CID 143521413) is butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate is CCCCOC(=O)c1cc2ccccc2c(Oc2ccc3nc(N4CCOCC4)sc3c2)n1.
What is the InChIKey of butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
The InChIKey is HGDKTAAQPLFZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-2-3-12-31-24(29)21-15-17-6-4-5-7-19(17)23(26-21)32-18-8-9-20-22(16-18)33-25(27-20)28-10-13-30-14-11-28/h4-9,15-16H,2-3,10-14H2,1H3.
What are the key properties of butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate is sourced from PubChem (CID 143521413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).