N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C18H17ClN4O3S — CID 78863654

About N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 78863654) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 78863654
• Molecular Formula: C18H17ClN4O3S
• Molecular Weight: 404.88 g/mol
• Exact Mass: 404.07
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)nc3)o2)cc1
• InChI: InChI=1S/C18H17ClN4O3S/c1-23(10-12-3-8-15(19)20-9-12)16(24)11-27-18-22-21-17(26-18)13-4-6-14(25-2)7-5-13/h3-9H,10-11H2,1-2H3
• InChIKey: CULXXQUMBMDTQU-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.88
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 78863654) is N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)nc3)o2)cc1.

What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?

The InChIKey is CULXXQUMBMDTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-23(10-12-3-8-15(19)20-9-12)16(24)11-27-18-22-21-17(26-18)13-4-6-14(25-2)7-5-13/h3-9H,10-11H2,1-2H3.

What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?

N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 404.88 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 78863654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).