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

C25H29ClN4O3S — CID 155241196

About 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

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 (PubChem CID 155241196) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155241196
• Molecular Formula: C25H29ClN4O3S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.16
• IUPAC Name: 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
• SMILES: Cc1cccc(NC(=S)C2=C(NCc3ccncc3OCC3OCC3(C)C)CCNC2=O)c1Cl
• InChI: InChI=1S/C25H29ClN4O3S/c1-15-5-4-6-18(22(15)26)30-24(34)21-17(8-10-28-23(21)31)29-11-16-7-9-27-12-19(16)32-13-20-25(2,3)14-33-20/h4-7,9,12,20,29H,8,10-11,13-14H2,1-3H3,(H,28,31)(H,30,34)
• InChIKey: QKIILCCCGJUWNV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(NC(=S)C2=C(NCc3ccncc3OCC3OCC3(C)C)CCNC2=O)c1Cl.

What is the InChIKey of 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?

The InChIKey is QKIILCCCGJUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-15-5-4-6-18(22(15)26)30-24(34)21-17(8-10-28-23(21)31)29-11-16-7-9-27-12-19(16)32-13-20-25(2,3)14-33-20/h4-7,9,12,20,29H,8,10-11,13-14H2,1-3H3,(H,28,31)(H,30,34).

What are the key properties of 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?

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 has a molecular weight of 501.05 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155241196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).