N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

C21H21FN4O2S2 — CID 24522380

About N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (PubChem CID 24522380) has the molecular formula C21H21FN4O2S2 and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
• PubChem CID: 24522380
• Molecular Formula: C21H21FN4O2S2
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.11
• IUPAC Name: N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
• SMILES: CC(=O)NC(C)c1ccc(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C21H21FN4O2S2/c1-13(24-14(2)27)16-5-7-17(8-6-16)19(28)12-29-21-26-25-20(30-21)23-11-15-3-9-18(22)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: CEXNZKBPUHGJTL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?

The IUPAC name of N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (CID 24522380) is N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?

The canonical SMILES for N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)cc1.

What is the InChIKey of N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?

The InChIKey is CEXNZKBPUHGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S2/c1-13(24-14(2)27)16-5-7-17(8-6-16)19(28)12-29-21-26-25-20(30-21)23-11-15-3-9-18(22)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H,24,27).

What are the key properties of N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?

N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 24522380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).