N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H16Cl2N4O2S2 — CID 112777666

About N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112777666) has the molecular formula C17H16Cl2N4O2S2 and a molecular weight of 443.38 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 112777666
• Molecular Formula: C17H16Cl2N4O2S2
• Molecular Weight: 443.38 g/mol
• Exact Mass: 442.01
• IUPAC Name: N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1nc(Cc2nnc(SCC(=O)NC(C)c3ccc(Cl)c(Cl)c3)o2)cs1
• InChI: InChI=1S/C17H16Cl2N4O2S2/c1-9(11-3-4-13(18)14(19)5-11)20-15(24)8-27-17-23-22-16(25-17)6-12-7-26-10(2)21-12/h3-5,7,9H,6,8H2,1-2H3,(H,20,24)
• InChIKey: XSIZCODAFQQOKE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.38
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112777666) is N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1nc(Cc2nnc(SCC(=O)NC(C)c3ccc(Cl)c(Cl)c3)o2)cs1.

What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is XSIZCODAFQQOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S2/c1-9(11-3-4-13(18)14(19)5-11)20-15(24)8-27-17-23-22-16(25-17)6-12-7-26-10(2)21-12/h3-5,7,9H,6,8H2,1-2H3,(H,20,24).

What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 443.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112777666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).