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

C25H31FN4O4S — CID 142566484

IUPACN-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCCOc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCC(C)(C)OC)CCNC1=O
InChIInChI=1S/C25H31FN4O4S/c1-5-33-22-17(26)7-6-8-19(22)30-24(35)21-18(10-12-28-23(21)31)29-13-16-9-11-27-14-20(16)34-15-25(2,3)32-4/h6-9,11,14,29H,5,10,12-13,15H2,1-4H3,(H,28,31)(H,30,35)
InChIKeyBXJQQZWHQPEKBM-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.73
Rot. Bonds11

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

N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 142566484) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID142566484
Molecular FormulaC25H31FN4O4S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC NameN-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCCOc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCC(C)(C)OC)CCNC1=O
InChIInChI=1S/C25H31FN4O4S/c1-5-33-22-17(26)7-6-8-19(22)30-24(35)21-18(10-12-28-23(21)31)29-13-16-9-11-27-14-20(16)34-15-25(2,3)32-4/h6-9,11,14,29H,5,10,12-13,15H2,1-4H3,(H,28,31)(H,30,35)
InChIKeyBXJQQZWHQPEKBM-UHFFFAOYSA-N
XLogP3.73
TPSA93.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of 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) is N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is CCOc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCC(C)(C)OC)CCNC1=O.
What is the InChIKey of N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is BXJQQZWHQPEKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-5-33-22-17(26)7-6-8-19(22)30-24(35)21-18(10-12-28-23(21)31)29-13-16-9-11-27-14-20(16)34-15-25(2,3)32-4/h6-9,11,14,29H,5,10,12-13,15H2,1-4H3,(H,28,31)(H,30,35).
What are the key properties of N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 502.61 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 142566484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).