2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide

C18H23Cl3N4O2S — CID 89355264

About 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide

2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide (PubChem CID 89355264) has the molecular formula C18H23Cl3N4O2S and a molecular weight of 465.83 g/mol. Its IUPAC name is 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
• PubChem CID: 89355264
• Molecular Formula: C18H23Cl3N4O2S
• Molecular Weight: 465.83 g/mol
• Exact Mass: 464.06
• IUPAC Name: 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
• SMILES: O=C(CSC1=CCC(Cl)N=N1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
• InChI: InChI=1S/C18H23Cl3N4O2S/c19-14-2-1-12(7-15(14)20)9-25-5-6-27-13(10-25)8-22-17(26)11-28-18-4-3-16(21)23-24-18/h2,4,7,12-13,16H,1,3,5-6,8-11H2,(H,22,26)/t12?,13-,16?/m0/s1
• InChIKey: LEAHYTCERDQZBF-UYJPIKCFSA-N
• XLogP: 4.06
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.83
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

The IUPAC name of 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide (CID 89355264) is 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide is O=C(CSC1=CCC(Cl)N=N1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1.

What is the InChIKey of 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

The InChIKey is LEAHYTCERDQZBF-UYJPIKCFSA-N. The full InChI is InChI=1S/C18H23Cl3N4O2S/c19-14-2-1-12(7-15(14)20)9-25-5-6-27-13(10-25)8-22-17(26)11-28-18-4-3-16(21)23-24-18/h2,4,7,12-13,16H,1,3,5-6,8-11H2,(H,22,26)/t12?,13-,16?/m0/s1.

What are the key properties of 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide has a molecular weight of 465.83 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 89355264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).