[(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone

C27H34Cl2N4OS — CID 71661186

About [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone

[(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 71661186) has the molecular formula C27H34Cl2N4OS and a molecular weight of 533.57 g/mol. Its IUPAC name is [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

• Compound Name: [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
• PubChem CID: 71661186
• Molecular Formula: C27H34Cl2N4OS
• Molecular Weight: 533.57 g/mol
• Exact Mass: 532.18
• IUPAC Name: [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
• SMILES: NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
• InChI: InChI=1S/C27H34Cl2N4OS/c28-22-15-20(23(29)14-19(22)6-2-1-5-11-30)16-31-18-35-17-26(31)27(34)33-13-12-32(21-9-10-21)24-7-3-4-8-25(24)33/h3-4,7-8,14-15,21,26H,1-2,5-6,9-13,16-18,30H2/t26-/m0/s1
• InChIKey: AGQMXFCDQHVLAU-SANMLTNESA-N
• XLogP: 5.56
• TPSA: 52.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?

The IUPAC name of [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 71661186) is [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone.

What is the SMILES notation for [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?

The canonical SMILES for [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone is NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.

What is the InChIKey of [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?

The InChIKey is AGQMXFCDQHVLAU-SANMLTNESA-N. The full InChI is InChI=1S/C27H34Cl2N4OS/c28-22-15-20(23(29)14-19(22)6-2-1-5-11-30)16-31-18-35-17-26(31)27(34)33-13-12-32(21-9-10-21)24-7-3-4-8-25(24)33/h3-4,7-8,14-15,21,26H,1-2,5-6,9-13,16-18,30H2/t26-/m0/s1.

What are the key properties of [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?

[(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 533.57 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 71661186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).