N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde

C29H29F4N5O3S — CID 144878510

About N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde

N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde (PubChem CID 144878510) has the molecular formula C29H29F4N5O3S and a molecular weight of 603.64 g/mol. Its IUPAC name is N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde.

Molecular Properties

• Compound Name: N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde
• PubChem CID: 144878510
• Molecular Formula: C29H29F4N5O3S
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.19
• IUPAC Name: N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde
• SMILES: CNc1ccc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)cc1F.O=CCc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C20H22FN5OS.C9H7F3O2/c1-22-17-9-8-14(11-16(17)21)5-2-3-7-19-25-26-20(28-19)24-18(27)12-15-6-4-10-23-13-15;10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h4,6,8-11,13,22H,2-3,5,7,12H2,1H3,(H,24,26,27);1-3,5-6H,4H2
• InChIKey: YLJUPJHSZKKHSG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

The IUPAC name of N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde (CID 144878510) is N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde.

What is the SMILES notation for N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

The canonical SMILES for N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde is CNc1ccc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)cc1F.O=CCc1cccc(OC(F)(F)F)c1.

What is the InChIKey of N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

The InChIKey is YLJUPJHSZKKHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS.C9H7F3O2/c1-22-17-9-8-14(11-16(17)21)5-2-3-7-19-25-26-20(28-19)24-18(27)12-15-6-4-10-23-13-15;10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h4,6,8-11,13,22H,2-3,5,7,12H2,1H3,(H,24,26,27);1-3,5-6H,4H2.

What are the key properties of N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde?

N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde has a molecular weight of 603.64 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[3-fluoro-4-(methylamino)phenyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;2-[3-(trifluoromethoxy)phenyl]acetaldehyde is sourced from PubChem (CID 144878510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).