(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one

C40H60N6O3S — CID 158993691

About (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one

(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one (PubChem CID 158993691) has the molecular formula C40H60N6O3S and a molecular weight of 705.03 g/mol. Its IUPAC name is (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one
• PubChem CID: 158993691
• Molecular Formula: C40H60N6O3S
• Molecular Weight: 705.03 g/mol
• Exact Mass: 704.44
• IUPAC Name: (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one
• SMILES: CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C2=NC(C)(C)CO2)C[C@H]1C(=O)CCc1cccs1
• InChI: InChI=1S/C40H60N6O3S/c1-39(2)30-49-38(42-39)45-24-25-46(35(28-45)36(47)16-15-33-13-10-26-50-33)37(48)34(14-8-9-22-43(3)4)41-32-17-19-40(20-18-32)21-23-44(29-40)27-31-11-6-5-7-12-31/h5-7,10-13,26,32,34-35,41H,8-9,14-25,27-30H2,1-4H3/t32?,34-,35+,40?/m1/s1
• InChIKey: JQMBUQZDSWQMEK-VZKJQJCISA-N
• XLogP: 5.45
• TPSA: 80.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.03
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one?

The IUPAC name of (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one (CID 158993691) is (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one.

What is the SMILES notation for (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one?

The canonical SMILES for (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one is CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C2=NC(C)(C)CO2)C[C@H]1C(=O)CCc1cccs1.

What is the InChIKey of (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one?

The InChIKey is JQMBUQZDSWQMEK-VZKJQJCISA-N. The full InChI is InChI=1S/C40H60N6O3S/c1-39(2)30-49-38(42-39)45-24-25-46(35(28-45)36(47)16-15-33-13-10-26-50-33)37(48)34(14-8-9-22-43(3)4)41-32-17-19-40(20-18-32)21-23-44(29-40)27-31-11-6-5-7-12-31/h5-7,10-13,26,32,34-35,41H,8-9,14-25,27-30H2,1-4H3/t32?,34-,35+,40?/m1/s1.

What are the key properties of (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one?

(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one has a molecular weight of 705.03 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)-1-[(2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 158993691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).