N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide

C25H29FN6O5S2 — CID 123863422

About N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide

N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide (PubChem CID 123863422) has the molecular formula C25H29FN6O5S2 and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide
• PubChem CID: 123863422
• Molecular Formula: C25H29FN6O5S2
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.16
• IUPAC Name: N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide
• SMILES: CCCC1(C)OC(=O)C(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(F)c4)s3)s2)O1
• InChI: InChI=1S/C25H29FN6O5S2/c1-3-11-25(2)36-17(22(35)37-25)14-19(34)28-24-32-30-21(39-24)10-5-4-9-20-29-31-23(38-20)27-18(33)13-15-7-6-8-16(26)12-15/h6-8,12,17H,3-5,9-11,13-14H2,1-2H3,(H,27,31,33)(H,28,32,34)
• InChIKey: AOZCVTXWEYOISE-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 145.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide?

The IUPAC name of N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide (CID 123863422) is N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide.

What is the SMILES notation for N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide?

The canonical SMILES for N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide is CCCC1(C)OC(=O)C(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(F)c4)s3)s2)O1.

What is the InChIKey of N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide?

The InChIKey is AOZCVTXWEYOISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O5S2/c1-3-11-25(2)36-17(22(35)37-25)14-19(34)28-24-32-30-21(39-24)10-5-4-9-20-29-31-23(38-20)27-18(33)13-15-7-6-8-16(26)12-15/h6-8,12,17H,3-5,9-11,13-14H2,1-2H3,(H,27,31,33)(H,28,32,34).

What are the key properties of N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide?

N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide has a molecular weight of 576.68 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-5-oxo-2-propyl-1,3-dioxolan-4-yl)acetamide is sourced from PubChem (CID 123863422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).