4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide

C23H26N4O4S — CID 87641535

IUPAC4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide
SMILESCN(C)CCOc1cc(C(=O)NCCOc2ccc(C(=S)NO)cc2)nc2ccccc12
InChIInChI=1S/C23H26N4O4S/c1-27(2)12-14-31-21-15-20(25-19-6-4-3-5-18(19)21)22(28)24-11-13-30-17-9-7-16(8-10-17)23(32)26-29/h3-10,15,29H,11-14H2,1-2H3,(H,24,28)(H,26,32)
InChIKeyGWLVXJDOTJZOAT-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.64
Rot. Bonds10

About 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide

4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide (PubChem CID 87641535) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide
PubChem CID87641535
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide
SMILESCN(C)CCOc1cc(C(=O)NCCOc2ccc(C(=S)NO)cc2)nc2ccccc12
InChIInChI=1S/C23H26N4O4S/c1-27(2)12-14-31-21-15-20(25-19-6-4-3-5-18(19)21)22(28)24-11-13-30-17-9-7-16(8-10-17)23(32)26-29/h3-10,15,29H,11-14H2,1-2H3,(H,24,28)(H,26,32)
InChIKeyGWLVXJDOTJZOAT-UHFFFAOYSA-N
XLogP2.64
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-4-methoxyquinoline-2-carboxamide
CID 11417658
5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87641545
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
CID 87641341
N-[3-(dimethylamino)propyl]-4-(methylamino)quinoline-2-carboxamide
CID 63375251
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide
CID 87641499
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
CID 87641192
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-4-methoxynaphthalene-2-carboxamide
CID 11164885
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87641117
N,N-dimethyl-2-[2-(4-propoxyphenyl)quinolin-4-yl]oxyethanamine
CID 71734010
N-[3-(dimethylamino)propyl]quinazoline-4-carboxamide
CID 110702658
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide (CID 87641535) is 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide is CN(C)CCOc1cc(C(=O)NCCOc2ccc(C(=S)NO)cc2)nc2ccccc12.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide?
The InChIKey is GWLVXJDOTJZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-27(2)12-14-31-21-15-20(25-19-6-4-3-5-18(19)21)22(28)24-11-13-30-17-9-7-16(8-10-17)23(32)26-29/h3-10,15,29H,11-14H2,1-2H3,(H,24,28)(H,26,32).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide?
4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 87641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).