N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide

C27H34ClN5O3Si — CID 72539616

About N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide

N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide (PubChem CID 72539616) has the molecular formula C27H34ClN5O3Si and a molecular weight of 540.14 g/mol. Its IUPAC name is N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide
• PubChem CID: 72539616
• Molecular Formula: C27H34ClN5O3Si
• Molecular Weight: 540.14 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2nnc(C(Nc3ccc(C#N)c(Cl)c3C)C(C)O[Si](C)(C)C(C)(C)C)o2)cc1
• InChI: InChI=1S/C27H34ClN5O3Si/c1-16-22(14-11-20(15-29)23(16)28)31-24(17(2)36-37(7,8)27(4,5)6)26-33-32-25(35-26)19-9-12-21(13-10-19)30-18(3)34/h9-14,17,24,31H,1-8H3,(H,30,34)
• InChIKey: UHYODGOFTKZSMM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 113.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.14
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide (CID 72539616) is N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nnc(C(Nc3ccc(C#N)c(Cl)c3C)C(C)O[Si](C)(C)C(C)(C)C)o2)cc1.

What is the InChIKey of N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide?

The InChIKey is UHYODGOFTKZSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3Si/c1-16-22(14-11-20(15-29)23(16)28)31-24(17(2)36-37(7,8)27(4,5)6)26-33-32-25(35-26)19-9-12-21(13-10-19)30-18(3)34/h9-14,17,24,31H,1-8H3,(H,30,34).

What are the key properties of N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide?

N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide has a molecular weight of 540.14 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 72539616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).