N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide

C25H28F2N6OS2 — CID 68505728

About N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide

N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide (PubChem CID 68505728) has the molecular formula C25H28F2N6OS2 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide.

Molecular Properties

• Compound Name: N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide
• PubChem CID: 68505728
• Molecular Formula: C25H28F2N6OS2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide
• SMILES: Cc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCCNC(=O)CCN(C)C)c2ccccc2)s1
• InChI: InChI=1S/C25H28F2N6OS2/c1-17-29-30-24(35-17)33-25(18-8-5-4-6-9-18,13-7-14-28-22(34)12-15-32(2)3)36-23(31-33)20-16-19(26)10-11-21(20)27/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,28,34)
• InChIKey: QMRPJIFVEWERCK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide?

The IUPAC name of N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide (CID 68505728) is N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide.

What is the SMILES notation for N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide?

The canonical SMILES for N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide is Cc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCCNC(=O)CCN(C)C)c2ccccc2)s1.

What is the InChIKey of N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide?

The InChIKey is QMRPJIFVEWERCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6OS2/c1-17-29-30-24(35-17)33-25(18-8-5-4-6-9-18,13-7-14-28-22(34)12-15-32(2)3)36-23(31-33)20-16-19(26)10-11-21(20)27/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,28,34).

What are the key properties of N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide?

N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide has a molecular weight of 530.67 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 68505728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).