3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

C28H28FN9O2S2 — CID 155567874

About 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 155567874) has the molecular formula C28H28FN9O2S2 and a molecular weight of 605.73 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 155567874
• Molecular Formula: C28H28FN9O2S2
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.18
• IUPAC Name: 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: O=C(CCc1cn(Cc2ccc(F)cc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
• InChI: InChI=1S/C28H28FN9O2S2/c29-21-12-10-20(11-13-21)17-38-18-22(32-37-38)14-15-23(39)30-27-35-33-25(41-27)8-4-5-9-26-34-36-28(42-26)31-24(40)16-19-6-2-1-3-7-19/h1-3,6-7,10-13,18H,4-5,8-9,14-17H2,(H,30,35,39)(H,31,36,40)
• InChIKey: PLNKUKYGMCLLFK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.49
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 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 155567874) is 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCc1cn(Cc2ccc(F)cc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1.

What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is PLNKUKYGMCLLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O2S2/c29-21-12-10-20(11-13-21)17-38-18-22(32-37-38)14-15-23(39)30-27-35-33-25(41-27)8-4-5-9-26-34-36-28(42-26)31-24(40)16-19-6-2-1-3-7-19/h1-3,6-7,10-13,18H,4-5,8-9,14-17H2,(H,30,35,39)(H,31,36,40).

What are the key properties of 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?

3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 605.73 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 155567874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).