2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C26H32FN3OS2 — CID 145363279

About 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 145363279) has the molecular formula C26H32FN3OS2 and a molecular weight of 485.69 g/mol. Its IUPAC name is 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• PubChem CID: 145363279
• Molecular Formula: C26H32FN3OS2
• Molecular Weight: 485.69 g/mol
• Exact Mass: 485.20
• IUPAC Name: 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• SMILES: CCN(CC)Cc1ccc(-c2nc(C)c(CSCC(=O)NCCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C26H32FN3OS2/c1-4-30(5-2)16-21-6-10-22(11-7-21)26-29-19(3)24(33-26)17-32-18-25(31)28-15-14-20-8-12-23(27)13-9-20/h6-13H,4-5,14-18H2,1-3H3,(H,28,31)
• InChIKey: PGTDUELTULLAMD-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

The IUPAC name of 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 145363279) is 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is CCN(CC)Cc1ccc(-c2nc(C)c(CSCC(=O)NCCc3ccc(F)cc3)s2)cc1.

What is the InChIKey of 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

The InChIKey is PGTDUELTULLAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3OS2/c1-4-30(5-2)16-21-6-10-22(11-7-21)26-29-19(3)24(33-26)17-32-18-25(31)28-15-14-20-8-12-23(27)13-9-20/h6-13H,4-5,14-18H2,1-3H3,(H,28,31).

What are the key properties of 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 485.69 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(diethylaminomethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 145363279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).