N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide

C27H26FN5O3S — CID 155511426

About N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide

N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide (PubChem CID 155511426) has the molecular formula C27H26FN5O3S and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide
• PubChem CID: 155511426
• Molecular Formula: C27H26FN5O3S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCCn2ccc(NC(=O)Cc3ccccc3)c(F)c2=O)s1
• InChI: InChI=1S/C27H26FN5O3S/c28-25-21(29-22(34)17-19-9-3-1-4-10-19)14-16-33(26(25)36)15-8-7-13-24-31-32-27(37-24)30-23(35)18-20-11-5-2-6-12-20/h1-6,9-12,14,16H,7-8,13,15,17-18H2,(H,29,34)(H,30,32,35)
• InChIKey: LFHCDOZXFFURPA-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?

The IUPAC name of N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide (CID 155511426) is N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?

The canonical SMILES for N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCn2ccc(NC(=O)Cc3ccccc3)c(F)c2=O)s1.

What is the InChIKey of N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?

The InChIKey is LFHCDOZXFFURPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3S/c28-25-21(29-22(34)17-19-9-3-1-4-10-19)14-16-33(26(25)36)15-8-7-13-24-31-32-27(37-24)30-23(35)18-20-11-5-2-6-12-20/h1-6,9-12,14,16H,7-8,13,15,17-18H2,(H,29,34)(H,30,32,35).

What are the key properties of N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?

N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide has a molecular weight of 519.60 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 155511426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).