N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C25H18Cl2N4O2S2 — CID 98419585

About N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 98419585) has the molecular formula C25H18Cl2N4O2S2 and a molecular weight of 541.49 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 98419585
• Molecular Formula: C25H18Cl2N4O2S2
• Molecular Weight: 541.49 g/mol
• Exact Mass: 540.02
• IUPAC Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: C[C@H](NC(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H18Cl2N4O2S2/c1-14(16-9-8-15(26)11-19(16)27)28-23(32)13-35-25-31-30-24(33-25)18-12-21(22-7-4-10-34-22)29-20-6-3-2-5-17(18)20/h2-12,14H,13H2,1H3,(H,28,32)/t14-/m0/s1
• InChIKey: WJGPRKDBJDMWCQ-AWEZNQCLSA-N
• XLogP: 7.29
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 98419585) is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C[C@H](NC(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)c1ccc(Cl)cc1Cl.

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

The InChIKey is WJGPRKDBJDMWCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2S2/c1-14(16-9-8-15(26)11-19(16)27)28-23(32)13-35-25-31-30-24(33-25)18-12-21(22-7-4-10-34-22)29-20-6-3-2-5-17(18)20/h2-12,14H,13H2,1H3,(H,28,32)/t14-/m0/s1.

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

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 541.49 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98419585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).