N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane

C36H56N4O4S2 — CID 144546242

About N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane

N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane (PubChem CID 144546242) has the molecular formula C36H56N4O4S2 and a molecular weight of 673.00 g/mol. Its IUPAC name is N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane.

Molecular Properties

• Compound Name: N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane
• PubChem CID: 144546242
• Molecular Formula: C36H56N4O4S2
• Molecular Weight: 673.00 g/mol
• Exact Mass: 672.37
• IUPAC Name: N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane
• SMILES: CC.CC.CC.Cc1ccc(-c2c(C)noc2C)cc1SNCCOCCOCCNSc1cc(-c2c(C)noc2C)ccc1C
• InChI: InChI=1S/C30H38N4O4S2.3C2H6/c1-19-7-9-25(29-21(3)33-37-23(29)5)17-27(19)39-31-11-13-35-15-16-36-14-12-32-40-28-18-26(10-8-20(28)2)30-22(4)34-38-24(30)6;3*1-2/h7-10,17-18,31-32H,11-16H2,1-6H3;3*1-2H3
• InChIKey: JBCKOTIENAEEDD-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane?

The IUPAC name of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane (CID 144546242) is N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane.

What is the SMILES notation for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane?

The canonical SMILES for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane is CC.CC.CC.Cc1ccc(-c2c(C)noc2C)cc1SNCCOCCOCCNSc1cc(-c2c(C)noc2C)ccc1C.

What is the InChIKey of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane?

The InChIKey is JBCKOTIENAEEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4S2.3C2H6/c1-19-7-9-25(29-21(3)33-37-23(29)5)17-27(19)39-31-11-13-35-15-16-36-14-12-32-40-28-18-26(10-8-20(28)2)30-22(4)34-38-24(30)6;3*1-2/h7-10,17-18,31-32H,11-16H2,1-6H3;3*1-2H3.

What are the key properties of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane?

N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane has a molecular weight of 673.00 g/mol, XLogP of 9.85, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanyl-2-[2-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfanylamino]ethoxy]ethoxy]ethanamine;ethane is sourced from PubChem (CID 144546242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).