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

C21H22F2N4O3S — CID 122453041

IUPACN-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2ccc(F)c(F)c2)C(=O)NCC1
InChIInChI=1S/C21H22F2N4O3S/c1-29-8-9-30-18-12-24-6-4-13(18)11-26-17-5-7-25-20(28)19(17)21(31)27-14-2-3-15(22)16(23)10-14/h2-4,6,10,12,26H,5,7-9,11H2,1H3,(H,25,28)(H,27,31)
InChIKeyPGXDYKFLFJDRIE-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.69
Rot. Bonds9

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

N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 122453041) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID122453041
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2ccc(F)c(F)c2)C(=O)NCC1
InChIInChI=1S/C21H22F2N4O3S/c1-29-8-9-30-18-12-24-6-4-13(18)11-26-17-5-7-25-20(28)19(17)21(31)27-14-2-3-15(22)16(23)10-14/h2-4,6,10,12,26H,5,7-9,11H2,1H3,(H,25,28)(H,27,31)
InChIKeyPGXDYKFLFJDRIE-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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 122453041) is N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COCCOc1cnccc1CNC1=C(C(=S)Nc2ccc(F)c(F)c2)C(=O)NCC1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is PGXDYKFLFJDRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-29-8-9-30-18-12-24-6-4-13(18)11-26-17-5-7-25-20(28)19(17)21(31)27-14-2-3-15(22)16(23)10-14/h2-4,6,10,12,26H,5,7-9,11H2,1H3,(H,25,28)(H,27,31).
What are the key properties of N-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(3,4-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-(3,4-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 122453041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).