N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide

C26H25FN6O2S — CID 3959405

About N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 3959405) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
• PubChem CID: 3959405
• Molecular Formula: C26H25FN6O2S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
• SMILES: CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)Nc3cccc(F)c3)s2)cc1
• InChI: InChI=1S/C26H25FN6O2S/c1-33(2)21-13-11-18(12-14-21)24-31-32-26(36-24)30-23(34)22(15-17-7-4-3-5-8-17)29-25(35)28-20-10-6-9-19(27)16-20/h3-14,16,22H,15H2,1-2H3,(H2,28,29,35)(H,30,32,34)
• InChIKey: JFLYLIQMUWAETN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide?

The IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide (CID 3959405) is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide.

What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide?

The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide is CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)Nc3cccc(F)c3)s2)cc1.

What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide?

The InChIKey is JFLYLIQMUWAETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-33(2)21-13-11-18(12-14-21)24-31-32-26(36-24)30-23(34)22(15-17-7-4-3-5-8-17)29-25(35)28-20-10-6-9-19(27)16-20/h3-14,16,22H,15H2,1-2H3,(H2,28,29,35)(H,30,32,34).

What are the key properties of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide?

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 504.59 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 3959405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).