N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18Cl2N4OS2 — CID 2586497

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2586497) has the molecular formula C18H18Cl2N4OS2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 2586497
• Molecular Formula: C18H18Cl2N4OS2
• Molecular Weight: 441.41 g/mol
• Exact Mass: 440.03
• IUPAC Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1cccs1
• InChI: InChI=1S/C18H18Cl2N4OS2/c1-3-24-17(15-5-4-8-26-15)22-23-18(24)27-10-16(25)21-11(2)13-7-6-12(19)9-14(13)20/h4-9,11H,3,10H2,1-2H3,(H,21,25)/t11-/m1/s1
• InChIKey: UGWVDZBFAJNRSZ-LLVKDONJSA-N
• XLogP: 5.30
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2586497) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1cccs1.

What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is UGWVDZBFAJNRSZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18Cl2N4OS2/c1-3-24-17(15-5-4-8-26-15)22-23-18(24)27-10-16(25)21-11(2)13-7-6-12(19)9-14(13)20/h4-9,11H,3,10H2,1-2H3,(H,21,25)/t11-/m1/s1.

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

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 441.41 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2586497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).