diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium

C23H27FN3OS+ — CID 5069378

IUPACdiethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C23H26FN3OS/c1-3-27(4-2)15-7-14-25-23(28)20-16-22(26-21-9-6-5-8-19(20)21)29-18-12-10-17(24)11-13-18/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,25,28)/p+1
InChIKeyTYEZZCYQBHFXKH-UHFFFAOYSA-O
MW412.55 g/mol
LogP3.57
Rot. Bonds9

About diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium

diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium (PubChem CID 5069378) has the molecular formula C23H27FN3OS+ and a molecular weight of 412.55 g/mol. Its IUPAC name is diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
PubChem CID5069378
Molecular FormulaC23H27FN3OS+
Molecular Weight412.55 g/mol
Exact Mass412.19
IUPAC Namediethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C23H26FN3OS/c1-3-27(4-2)15-7-14-25-23(28)20-16-22(26-21-9-6-5-8-19(20)21)29-18-12-10-17(24)11-13-18/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,25,28)/p+1
InChIKeyTYEZZCYQBHFXKH-UHFFFAOYSA-O
XLogP3.57
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
N-cyclopentyl-2-(4-fluorophenyl)sulfanylquinoline-4-carboxamide
CID 4185757
N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4053177
2-(4-fluorophenyl)sulfanylquinoline-4-carboxylate
CID 4550951
N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123544
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
diethyl-[3-[(2-fluorobenzoyl)amino]propyl]azanium chloride
CID 20787015
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium?
The IUPAC name of diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium (CID 5069378) is diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium?
The canonical SMILES for diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium is CC[NH+](CC)CCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium?
The InChIKey is TYEZZCYQBHFXKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26FN3OS/c1-3-27(4-2)15-7-14-25-23(28)20-16-22(26-21-9-6-5-8-19(20)21)29-18-12-10-17(24)11-13-18/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,25,28)/p+1.
What are the key properties of diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium?
diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium has a molecular weight of 412.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium is sourced from PubChem (CID 5069378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).