(2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol

C28H41N5O3S — CID 42639633

About (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol

(2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol (PubChem CID 42639633) has the molecular formula C28H41N5O3S and a molecular weight of 527.74 g/mol. Its IUPAC name is (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol
• PubChem CID: 42639633
• Molecular Formula: C28H41N5O3S
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.29
• IUPAC Name: (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol
• SMILES: CCc1cc(-c2noc(-c3ccc(CN(CC)CC)c(SC)c3)n2)cc(C)c1OC[C@@H](O)CNCCN
• InChI: InChI=1S/C28H41N5O3S/c1-6-20-14-23(13-19(4)26(20)35-18-24(34)16-30-12-11-29)27-31-28(36-32-27)21-9-10-22(25(15-21)37-5)17-33(7-2)8-3/h9-10,13-15,24,30,34H,6-8,11-12,16-18,29H2,1-5H3/t24-/m0/s1
• InChIKey: OEZFJAZAZFEHFS-DEOSSOPVSA-N
• XLogP: 4.13
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?

The IUPAC name of (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol (CID 42639633) is (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol is CCc1cc(-c2noc(-c3ccc(CN(CC)CC)c(SC)c3)n2)cc(C)c1OC[C@@H](O)CNCCN.

What is the InChIKey of (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?

The InChIKey is OEZFJAZAZFEHFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H41N5O3S/c1-6-20-14-23(13-19(4)26(20)35-18-24(34)16-30-12-11-29)27-31-28(36-32-27)21-9-10-22(25(15-21)37-5)17-33(7-2)8-3/h9-10,13-15,24,30,34H,6-8,11-12,16-18,29H2,1-5H3/t24-/m0/s1.

What are the key properties of (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?

(2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol has a molecular weight of 527.74 g/mol, XLogP of 4.13, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-aminoethylamino)-3-[4-[5-[4-(diethylaminomethyl)-3-methylsulfanylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol is sourced from PubChem (CID 42639633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).