7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C24H28N4O2S — CID 135339852

IUPAC7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C24H28N4O2S/c1-26-11-9-18-7-8-19(17-21(18)24(26)29)30-16-4-10-27-12-14-28(15-13-27)23-20-5-2-3-6-22(20)31-25-23/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyOFGVTQBDSWPSFF-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.52
Rot. Bonds6

About 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 135339852) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID135339852
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C24H28N4O2S/c1-26-11-9-18-7-8-19(17-21(18)24(26)29)30-16-4-10-27-12-14-28(15-13-27)23-20-5-2-3-6-22(20)31-25-23/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyOFGVTQBDSWPSFF-UHFFFAOYSA-N
XLogP3.52
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride
CID 45263962
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide
CID 127049864
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
CID 127049865
6-[6-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]hexoxy]-3,4-dihydro-1H-quinolin-2-one
CID 156017609
7-[3-[4-(1,2-Benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 162646030
1-[4-(6-Methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
CID 16649042
N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide
CID 58098175
6-[3-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 156405023
1-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one
CID 4898060
1-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one
CID 4976186
N-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-4-methoxy-benzamide; hydrochloride
CID 10574357
1-(4-{3-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]propoxy}-3-methoxyphenyl)ethanone
CID 15411490

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 135339852) is 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O.
What is the InChIKey of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is OFGVTQBDSWPSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-26-11-9-18-7-8-19(17-21(18)24(26)29)30-16-4-10-27-12-14-28(15-13-27)23-20-5-2-3-6-22(20)31-25-23/h2-3,5-8,17H,4,9-16H2,1H3.
What are the key properties of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 436.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).