N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C21H23FN4O3S — CID 122453008

IUPACN-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2)C(=O)NCC1
InChIInChI=1S/C21H23FN4O3S/c1-28-9-10-29-18-13-23-7-5-14(18)12-25-17-6-8-24-20(27)19(17)21(30)26-16-4-2-3-15(22)11-16/h2-5,7,11,13,25H,6,8-10,12H2,1H3,(H,24,27)(H,26,30)
InChIKeyZWXNZPIUBBYLMN-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.55
Rot. Bonds9

About N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 122453008) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID122453008
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC NameN-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2)C(=O)NCC1
InChIInChI=1S/C21H23FN4O3S/c1-28-9-10-29-18-13-23-7-5-14(18)12-25-17-6-8-24-20(27)19(17)21(30)26-16-4-2-3-15(22)11-16/h2-5,7,11,13,25H,6,8-10,12H2,1H3,(H,24,27)(H,26,30)
InChIKeyZWXNZPIUBBYLMN-UHFFFAOYSA-N
XLogP2.55
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 122453008) is N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2)C(=O)NCC1.
What is the InChIKey of N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is ZWXNZPIUBBYLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-28-9-10-29-18-13-23-7-5-14(18)12-25-17-6-8-24-20(27)19(17)21(30)26-16-4-2-3-15(22)11-16/h2-5,7,11,13,25H,6,8-10,12H2,1H3,(H,24,27)(H,26,30).
What are the key properties of N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 430.51 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 122453008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).