N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

C27H25Cl2N3O2S — CID 17297337

About N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 17297337) has the molecular formula C27H25Cl2N3O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• PubChem CID: 17297337
• Molecular Formula: C27H25Cl2N3O2S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.10
• IUPAC Name: N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(NC(=O)CSCc4c(Cl)cccc4Cl)cc3)o2)cc1
• InChI: InChI=1S/C27H25Cl2N3O2S/c1-27(2,3)19-11-7-17(8-12-19)25-31-32-26(34-25)18-9-13-20(14-10-18)30-24(33)16-35-15-21-22(28)5-4-6-23(21)29/h4-14H,15-16H2,1-3H3,(H,30,33)
• InChIKey: MUVVQKYCGZRPEL-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (CID 17297337) is N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The canonical SMILES for N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is CC(C)(C)c1ccc(-c2nnc(-c3ccc(NC(=O)CSCc4c(Cl)cccc4Cl)cc3)o2)cc1.

What is the InChIKey of N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The InChIKey is MUVVQKYCGZRPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2S/c1-27(2,3)19-11-7-17(8-12-19)25-31-32-26(34-25)18-9-13-20(14-10-18)30-24(33)16-35-15-21-22(28)5-4-6-23(21)29/h4-14H,15-16H2,1-3H3,(H,30,33).

What are the key properties of N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 526.49 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 17297337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).