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

C25H31FN4O4S — CID 155246365

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

N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 155246365) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 155246365
• Molecular Formula: C25H31FN4O4S
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.21
• IUPAC Name: N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: COc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCCC(C)(C)OC)CCNC1=O
• InChI: InChI=1S/C25H31FN4O4S/c1-25(2,33-4)10-13-34-20-15-27-11-8-16(20)14-29-18-9-12-28-23(31)21(18)24(35)30-19-7-5-6-17(26)22(19)32-3/h5-8,11,15,29H,9-10,12-14H2,1-4H3,(H,28,31)(H,30,35)
• InChIKey: NGVGYNKDKWLSKT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of 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) is N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

What is the SMILES notation for N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCCC(C)(C)OC)CCNC1=O.

What is the InChIKey of N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is NGVGYNKDKWLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-25(2,33-4)10-13-34-20-15-27-11-8-16(20)14-29-18-9-12-28-23(31)21(18)24(35)30-19-7-5-6-17(26)22(19)32-3/h5-8,11,15,29H,9-10,12-14H2,1-4H3,(H,28,31)(H,30,35).

What are the key properties of N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-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-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 155246365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).