7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

C23H26N4O4S — CID 25151399

IUPAC7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCN3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2N1
InChIInChI=1S/C23H26N4O4S/c28-22-9-7-17-6-8-18(16-20(17)24-22)31-15-3-10-26-11-13-27(14-12-26)23-19-4-1-2-5-21(19)32(29,30)25-23/h1-2,4-6,8,16H,3,7,9-15H2,(H,24,28)
InChIKeyLMOJYBDASBUPBJ-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.11
Rot. Bonds5

About 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 25151399) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID25151399
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCN3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2N1
InChIInChI=1S/C23H26N4O4S/c28-22-9-7-17-6-8-18(16-20(17)24-22)31-15-3-10-26-11-13-27(14-12-26)23-19-4-1-2-5-21(19)32(29,30)25-23/h1-2,4-6,8,16H,3,7,9-15H2,(H,24,28)
InChIKeyLMOJYBDASBUPBJ-UHFFFAOYSA-N
XLogP2.11
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899489
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 46829776
7-[3-[4-(2,3-dichloro-4-hydroxyphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 58807602
6-[3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14289489
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937
6-(3-piperazin-1-ylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 13054218
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66633428
7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10598609

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 25151399) is 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCN3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2N1.
What is the InChIKey of 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LMOJYBDASBUPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c28-22-9-7-17-6-8-18(16-20(17)24-22)31-15-3-10-26-11-13-27(14-12-26)23-19-4-1-2-5-21(19)32(29,30)25-23/h1-2,4-6,8,16H,3,7,9-15H2,(H,24,28).
What are the key properties of 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 454.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 25151399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).