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

C21H22F2N4O3S — CID 142566617

IUPACN-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cc(F)cc(F)c2)C(=O)NCC1
InChIInChI=1S/C21H22F2N4O3S/c1-29-6-7-30-18-12-24-4-2-13(18)11-26-17-3-5-25-20(28)19(17)21(31)27-16-9-14(22)8-15(23)10-16/h2,4,8-10,12,26H,3,5-7,11H2,1H3,(H,25,28)(H,27,31)
InChIKeyVWFHTFHLJBGFOZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.69
Rot. Bonds9

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

N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 142566617) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID142566617
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cc(F)cc(F)c2)C(=O)NCC1
InChIInChI=1S/C21H22F2N4O3S/c1-29-6-7-30-18-12-24-4-2-13(18)11-26-17-3-5-25-20(28)19(17)21(31)27-16-9-14(22)8-15(23)10-16/h2,4,8-10,12,26H,3,5-7,11H2,1H3,(H,25,28)(H,27,31)
InChIKeyVWFHTFHLJBGFOZ-UHFFFAOYSA-N
XLogP2.69
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.69
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-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566524
4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155246044
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
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-(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-(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-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-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 164775103
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
methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate
CID 134575258

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 142566617) is N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COCCOc1cnccc1CNC1=C(C(=S)Nc2cc(F)cc(F)c2)C(=O)NCC1.
What is the InChIKey of N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is VWFHTFHLJBGFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-29-6-7-30-18-12-24-4-2-13(18)11-26-17-3-5-25-20(28)19(17)21(31)27-16-9-14(22)8-15(23)10-16/h2,4,8-10,12,26H,3,5-7,11H2,1H3,(H,25,28)(H,27,31).
What are the key properties of N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 448.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 142566617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).