N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C25H29ClN4O5S — CID 166773307

About N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 166773307) has the molecular formula C25H29ClN4O5S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 166773307
• Molecular Formula: C25H29ClN4O5S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: COc1c(Cl)cccc1NC(=S)C1=C(N(C)c2ccncc2OCC2COCCO2)C(C)CNC1=O
• InChI: InChI=1S/C25H29ClN4O5S/c1-15-11-28-24(31)21(25(36)29-18-6-4-5-17(26)23(18)32-3)22(15)30(2)19-7-8-27-12-20(19)35-14-16-13-33-9-10-34-16/h4-8,12,15-16H,9-11,13-14H2,1-3H3,(H,28,31)(H,29,36)
• InChIKey: JXEFVVFXVISFHY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 166773307) is N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

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

The canonical SMILES for N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COc1c(Cl)cccc1NC(=S)C1=C(N(C)c2ccncc2OCC2COCCO2)C(C)CNC1=O.

What is the InChIKey of N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is JXEFVVFXVISFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5S/c1-15-11-28-24(31)21(25(36)29-18-6-4-5-17(26)23(18)32-3)22(15)30(2)19-7-8-27-12-20(19)35-14-16-13-33-9-10-34-16/h4-8,12,15-16H,9-11,13-14H2,1-3H3,(H,28,31)(H,29,36).

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

N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 533.05 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 166773307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).