N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

C23H35N5O3S3 — CID 134403137

About N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (PubChem CID 134403137) has the molecular formula C23H35N5O3S3 and a molecular weight of 525.77 g/mol. Its IUPAC name is N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
• PubChem CID: 134403137
• Molecular Formula: C23H35N5O3S3
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
• SMILES: CCCC(CCC)C(=O)Cc1nnc(CCSCCc2nnc(NC(=O)C3CCOCC3)s2)s1
• InChI: InChI=1S/C23H35N5O3S3/c1-3-5-16(6-4-2)18(29)15-21-27-25-19(33-21)9-13-32-14-10-20-26-28-23(34-20)24-22(30)17-7-11-31-12-8-17/h16-17H,3-15H2,1-2H3,(H,24,28,30)
• InChIKey: FSTFREAMGHSQSX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?

The IUPAC name of N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (CID 134403137) is N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?

The canonical SMILES for N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is CCCC(CCC)C(=O)Cc1nnc(CCSCCc2nnc(NC(=O)C3CCOCC3)s2)s1.

What is the InChIKey of N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?

The InChIKey is FSTFREAMGHSQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3S3/c1-3-5-16(6-4-2)18(29)15-21-27-25-19(33-21)9-13-32-14-10-20-26-28-23(34-20)24-22(30)17-7-11-31-12-8-17/h16-17H,3-15H2,1-2H3,(H,24,28,30).

What are the key properties of N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?

N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide has a molecular weight of 525.77 g/mol, XLogP of 4.60, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[5-(2-oxo-3-propylhexyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 134403137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).