N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C26H31ClN4O4S — CID 167379674

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

N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 167379674) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 167379674
• Molecular Formula: C26H31ClN4O4S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.18
• IUPAC Name: N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: CCc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2COCCO2)CC(C)NC1=O
• InChI: InChI=1S/C26H31ClN4O4S/c1-3-19-20(27)5-4-6-21(19)31-26(36)24-22(11-16(2)30-25(24)32)29-12-17-7-8-28-13-23(17)35-15-18-14-33-9-10-34-18/h4-8,13,16,18,29H,3,9-12,14-15H2,1-2H3,(H,30,32)(H,31,36)/t16?,18-/m0/s1
• InChIKey: XSSWEDDPUWRCKZ-DAFXYXGESA-N
• XLogP: 3.78
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	3.78
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-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 167379674) is N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

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

The canonical SMILES for N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is CCc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2COCCO2)CC(C)NC1=O.

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

The InChIKey is XSSWEDDPUWRCKZ-DAFXYXGESA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-3-19-20(27)5-4-6-21(19)31-26(36)24-22(11-16(2)30-25(24)32)29-12-17-7-8-28-13-23(17)35-15-18-14-33-9-10-34-18/h4-8,13,16,18,29H,3,9-12,14-15H2,1-2H3,(H,30,32)(H,31,36)/t16?,18-/m0/s1.

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

N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 531.08 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 167379674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).