N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide

C20H26F2N6O2S — CID 139499368

About N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide

N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide (PubChem CID 139499368) has the molecular formula C20H26F2N6O2S and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide
• PubChem CID: 139499368
• Molecular Formula: C20H26F2N6O2S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.18
• IUPAC Name: N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide
• SMILES: CN/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(OC(F)F)c2)s1
• InChI: InChI=1S/C20H26F2N6O2S/c1-25-16(24)10-9-14(23)6-2-3-8-18-27-28-20(31-18)26-17(29)12-13-5-4-7-15(11-13)30-19(21)22/h4-5,7,9-11,19,25H,2-3,6,8,12,23-24H2,1H3,(H,26,28,29)/b14-9-,16-10+
• InChIKey: XEQUBHIAECHDJO-IDMWQADZSA-N
• XLogP: 2.90
• TPSA: 128.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide (CID 139499368) is N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide is CN/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(OC(F)F)c2)s1.

What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide?

The InChIKey is XEQUBHIAECHDJO-IDMWQADZSA-N. The full InChI is InChI=1S/C20H26F2N6O2S/c1-25-16(24)10-9-14(23)6-2-3-8-18-27-28-20(31-18)26-17(29)12-13-5-4-7-15(11-13)30-19(21)22/h4-5,7,9-11,19,25H,2-3,6,8,12,23-24H2,1H3,(H,26,28,29)/b14-9-,16-10+.

What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide?

N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide has a molecular weight of 452.53 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 139499368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).