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

C22H25FN4O3S — CID 142566497

IUPACN-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2C)C(=O)NCC1
InChIInChI=1S/C22H25FN4O3S/c1-14-16(23)4-3-5-17(14)27-22(31)20-18(7-9-25-21(20)28)26-12-15-6-8-24-13-19(15)30-11-10-29-2/h3-6,8,13,26H,7,9-12H2,1-2H3,(H,25,28)(H,27,31)
InChIKeyJPNQRBLBCXKIMA-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.86
Rot. Bonds9

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

N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 142566497) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID142566497
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2C)C(=O)NCC1
InChIInChI=1S/C22H25FN4O3S/c1-14-16(23)4-3-5-17(14)27-22(31)20-18(7-9-25-21(20)28)26-12-15-6-8-24-13-19(15)30-11-10-29-2/h3-6,8,13,26H,7,9-12H2,1-2H3,(H,25,28)(H,27,31)
InChIKeyJPNQRBLBCXKIMA-UHFFFAOYSA-N
XLogP2.86
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.86
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-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 142566497) is N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2C)C(=O)NCC1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is JPNQRBLBCXKIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14-16(23)4-3-5-17(14)27-22(31)20-18(7-9-25-21(20)28)26-12-15-6-8-24-13-19(15)30-11-10-29-2/h3-6,8,13,26H,7,9-12H2,1-2H3,(H,25,28)(H,27,31).
What are the key properties of N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 444.53 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 142566497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).