2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde

C36H35N3O2S — CID 143103865

About 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde

2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde (PubChem CID 143103865) has the molecular formula C36H35N3O2S and a molecular weight of 573.76 g/mol. Its IUPAC name is 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
• PubChem CID: 143103865
• Molecular Formula: C36H35N3O2S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
• SMILES: O=CCC1CCOc2cc(NCc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)ccc21
• InChI: InChI=1S/C36H35N3O2S/c40-21-18-30-19-22-41-35-23-32(15-16-33(30)35)37-24-28-11-13-29(14-12-28)25-39(20-17-27-7-3-1-4-8-27)36-38-34(26-42-36)31-9-5-2-6-10-31/h1-16,21,23,26,30,37H,17-20,22,24-25H2
• InChIKey: RGLKLYXFVDLWGV-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?

The IUPAC name of 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde (CID 143103865) is 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde.

What is the SMILES notation for 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?

The canonical SMILES for 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde is O=CCC1CCOc2cc(NCc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)ccc21.

What is the InChIKey of 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?

The InChIKey is RGLKLYXFVDLWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O2S/c40-21-18-30-19-22-41-35-23-32(15-16-33(30)35)37-24-28-11-13-29(14-12-28)25-39(20-17-27-7-3-1-4-8-27)36-38-34(26-42-36)31-9-5-2-6-10-31/h1-16,21,23,26,30,37H,17-20,22,24-25H2.

What are the key properties of 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?

2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde has a molecular weight of 573.76 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde is sourced from PubChem (CID 143103865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).