3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine

C22H34N6O3S2 — CID 14434275

About 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine

3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine (PubChem CID 14434275) has the molecular formula C22H34N6O3S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

• Compound Name: 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
• PubChem CID: 14434275
• Molecular Formula: C22H34N6O3S2
• Molecular Weight: 494.69 g/mol
• Exact Mass: 494.21
• IUPAC Name: 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
• SMILES: CN(C)Cc1ccc(CSCCNc2nonc2NCCSCc2ccc(CN(C)C)o2)o1
• InChI: InChI=1S/C22H34N6O3S2/c1-27(2)13-17-5-7-19(29-17)15-32-11-9-23-21-22(26-31-25-21)24-10-12-33-16-20-8-6-18(30-20)14-28(3)4/h5-8H,9-16H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: WLLURFMXORMKBC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.69
LogP ≤ 5	4.07
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-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine?

The IUPAC name of 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine (CID 14434275) is 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine.

What is the SMILES notation for 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine?

The canonical SMILES for 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine is CN(C)Cc1ccc(CSCCNc2nonc2NCCSCc2ccc(CN(C)C)o2)o1.

What is the InChIKey of 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine?

The InChIKey is WLLURFMXORMKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3S2/c1-27(2)13-17-5-7-19(29-17)15-32-11-9-23-21-22(26-31-25-21)24-10-12-33-16-20-8-6-18(30-20)14-28(3)4/h5-8H,9-16H2,1-4H3,(H,23,25)(H,24,26).

What are the key properties of 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine?

3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 494.69 g/mol, XLogP of 4.07, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 14434275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).