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

C22H23F3N4O3S — CID 155246044

IUPAC4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2ccccc2C(F)(F)F)C(=O)NCC1
InChIInChI=1S/C22H23F3N4O3S/c1-31-10-11-32-18-13-26-8-6-14(18)12-28-17-7-9-27-20(30)19(17)21(33)29-16-5-3-2-4-15(16)22(23,24)25/h2-6,8,13,28H,7,9-12H2,1H3,(H,27,30)(H,29,33)
InChIKeyOAPNYQNHYJXSFT-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.43
Rot. Bonds9

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

4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 155246044) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound Name4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID155246044
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2ccccc2C(F)(F)F)C(=O)NCC1
InChIInChI=1S/C22H23F3N4O3S/c1-31-10-11-32-18-13-26-8-6-14(18)12-28-17-7-9-27-20(30)19(17)21(33)29-16-5-3-2-4-15(16)22(23,24)25/h2-6,8,13,28H,7,9-12H2,1H3,(H,27,30)(H,29,33)
InChIKeyOAPNYQNHYJXSFT-UHFFFAOYSA-N
XLogP3.43
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.43
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'}

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Related Compounds

N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566617
tert-butyl N-[2-[[4-[[[5-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]carbamate
CID 163609887
N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155246365
N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155246380
N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566484
N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 164775103
N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 163224436
N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566487
N-(3,5-difluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566524
N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 164775095
N-(2-chloro-3-methylphenyl)-4-[[3-[(3,3-dimethyloxetan-2-yl)methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155241196
2-[2-(2-methoxyethoxy)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 47077742

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 155246044) is 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide is COCCOc1cnccc1CNC1=C(C(=S)Nc2ccccc2C(F)(F)F)C(=O)NCC1.
What is the InChIKey of 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is OAPNYQNHYJXSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-31-10-11-32-18-13-26-8-6-14(18)12-28-17-7-9-27-20(30)19(17)21(33)29-16-5-3-2-4-15(16)22(23,24)25/h2-6,8,13,28H,7,9-12H2,1H3,(H,27,30)(H,29,33).
What are the key properties of 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide?
4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 480.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 155246044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).