N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide

C22H21N3O5S — CID 155556307

IUPACN-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIInChI=1S/C22H21N3O5S/c26-18-12-11-17(15-8-6-13-23-21(15)18)24-20(27)10-2-1-5-14-25-22(28)16-7-3-4-9-19(16)31(25,29)30/h3-4,6-9,11-13,26H,1-2,5,10,14H2,(H,24,27)
InChIKeyFHUWHICQBYOHBL-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.28
Rot. Bonds7

About N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide

N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide (PubChem CID 155556307) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide
PubChem CID155556307
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIInChI=1S/C22H21N3O5S/c26-18-12-11-17(15-8-6-13-23-21(15)18)24-20(27)10-2-1-5-14-25-22(28)16-7-3-4-9-19(16)31(25,29)30/h3-4,6-9,11-13,26H,1-2,5,10,14H2,(H,24,27)
InChIKeyFHUWHICQBYOHBL-UHFFFAOYSA-N
XLogP3.28
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 155521791
N-(8-hydroxyquinolin-5-yl)-2-sulfanylacetamide
CID 45254009
N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide
CID 122186715
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
6-[(8-chloroquinolin-5-yl)amino]-6-oxohexanoic acid
CID 60941268
10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoic acid
CID 68544848
6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
4-methoxy-N-(8-methoxyquinolin-5-yl)butanamide
CID 47383104
4-[(8-hydroxyquinolin-5-yl)methylamino]-N-phenylbutanamide
CID 155511425

Frequently Asked Questions

What is the IUPAC name of N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide?
The IUPAC name of N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide (CID 155556307) is N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide.
What is the SMILES notation for N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide?
The canonical SMILES for N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12.
What is the InChIKey of N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide?
The InChIKey is FHUWHICQBYOHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-18-12-11-17(15-8-6-13-23-21(15)18)24-20(27)10-2-1-5-14-25-22(28)16-7-3-4-9-19(16)31(25,29)30/h3-4,6-9,11-13,26H,1-2,5,10,14H2,(H,24,27).
What are the key properties of N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide?
N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide has a molecular weight of 439.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 155556307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).