1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine

C29H34N4O2S — CID 21108554

About 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine

1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine (PubChem CID 21108554) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine
• PubChem CID: 21108554
• Molecular Formula: C29H34N4O2S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine
• SMILES: CN(C)CC(Cc1ccccc1)NCc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
• InChI: InChI=1S/C29H34N4O2S/c1-33(2)21-26(19-23-9-5-3-6-10-23)30-20-24-13-15-25(16-14-24)29-32-31-28(35-29)22-36-18-17-34-27-11-7-4-8-12-27/h3-16,26,30H,17-22H2,1-2H3
• InChIKey: HVLMVIMXYTVXIJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 63.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine?

The IUPAC name of 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine (CID 21108554) is 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine.

What is the SMILES notation for 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine?

The canonical SMILES for 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine is CN(C)CC(Cc1ccccc1)NCc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.

What is the InChIKey of 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine?

The InChIKey is HVLMVIMXYTVXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-33(2)21-26(19-23-9-5-3-6-10-23)30-20-24-13-15-25(16-14-24)29-32-31-28(35-29)22-36-18-17-34-27-11-7-4-8-12-27/h3-16,26,30H,17-22H2,1-2H3.

What are the key properties of 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine?

1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine has a molecular weight of 502.68 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 21108554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).