2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine

C85H89N17O2S4 — CID 159784854

About 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine

2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine (PubChem CID 159784854) has the molecular formula C85H89N17O2S4 and a molecular weight of 1509.03 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine
• PubChem CID: 159784854
• Molecular Formula: C85H89N17O2S4
• Molecular Weight: 1509.03 g/mol
• Exact Mass: 1507.63
• IUPAC Name: 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine
• SMILES: CCCc1cc(CCN)cc(-c2cnc(-c3cccc(-c4ncc(-c5cc(CCN)cc(CCN)c5)s4)c3)s2)c1.NC(N)=NCCc1cccc(-c2cnc(-c3cccc(-c4ncc(-c5cccc(CCN=C(N)N)c5)o4)c3)o2)c1.NCCc1cc(CCN)cc(-c2cnc(-c3cccc(-c4nccs4)c3)s2)c1
• InChI: InChI=1S/C33H37N5S2.C30H30N8O2.C22H22N4S2/c1-2-4-22-13-23(7-10-34)16-28(15-22)30-20-37-32(39-30)26-5-3-6-27(19-26)33-38-21-31(40-33)29-17-24(8-11-35)14-25(18-29)9-12-36;31-29(32)35-12-10-19-4-1-6-21(14-19)25-17-37-27(39-25)23-8-3-9-24(16-23)28-38-18-26(40-28)22-7-2-5-20(15-22)11-13-36-30(33)34;23-6-4-15-10-16(5-7-24)12-19(11-15)20-14-26-22(28-20)18-3-1-2-17(13-18)21-25-8-9-27-21/h3,5-6,13-21H,2,4,7-12,34-36H2,1H3;1-9,14-18H,10-13H2,(H4,31,32,35)(H4,33,34,36);1-3,8-14H,4-7,23-24H2
• InChIKey: NHUYMKMVJVMVBT-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 362.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1509.03
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine?

The IUPAC name of 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine (CID 159784854) is 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine.

What is the SMILES notation for 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine?

The canonical SMILES for 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine is CCCc1cc(CCN)cc(-c2cnc(-c3cccc(-c4ncc(-c5cc(CCN)cc(CCN)c5)s4)c3)s2)c1.NC(N)=NCCc1cccc(-c2cnc(-c3cccc(-c4ncc(-c5cccc(CCN=C(N)N)c5)o4)c3)o2)c1.NCCc1cc(CCN)cc(-c2cnc(-c3cccc(-c4nccs4)c3)s2)c1.

What is the InChIKey of 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine?

The InChIKey is NHUYMKMVJVMVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5S2.C30H30N8O2.C22H22N4S2/c1-2-4-22-13-23(7-10-34)16-28(15-22)30-20-37-32(39-30)26-5-3-6-27(19-26)33-38-21-31(40-33)29-17-24(8-11-35)14-25(18-29)9-12-36;31-29(32)35-12-10-19-4-1-6-21(14-19)25-17-37-27(39-25)23-8-3-9-24(16-23)28-38-18-26(40-28)22-7-2-5-20(15-22)11-13-36-30(33)34;23-6-4-15-10-16(5-7-24)12-19(11-15)20-14-26-22(28-20)18-3-1-2-17(13-18)21-25-8-9-27-21/h3,5-6,13-21H,2,4,7-12,34-36H2,1H3;1-9,14-18H,10-13H2,(H4,31,32,35)(H4,33,34,36);1-3,8-14H,4-7,23-24H2.

What are the key properties of 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine?

2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine has a molecular weight of 1509.03 g/mol, XLogP of 15.29, 29 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-aminoethyl)-5-[2-[3-[5-[3-(2-aminoethyl)-5-propylphenyl]-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[3-(2-aminoethyl)-5-[2-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-5-yl]phenyl]ethanamine;2-[2-[3-[2-[3-[5-[3-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-oxazol-2-yl]phenyl]-1,3-oxazol-5-yl]phenyl]ethyl]guanidine is sourced from PubChem (CID 159784854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).