N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide

C29H36F3N7O6S — CID 167286335

About N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide

N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide (PubChem CID 167286335) has the molecular formula C29H36F3N7O6S and a molecular weight of 667.71 g/mol. Its IUPAC name is N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide.

Molecular Properties

• Compound Name: N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide
• PubChem CID: 167286335
• Molecular Formula: C29H36F3N7O6S
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.24
• IUPAC Name: N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide
• SMILES: CNC(=O)C(=O)CCC(NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O
• InChI: InChI=1S/C29H36F3N7O6S/c1-15-22(46-28(34-15)29(30,31)32)26(44)35-18(9-10-20(40)25(43)33-2)24(42)36-19-8-5-11-39(27(19)45)14-21(41)37-23-17-7-4-6-16(12-17)13-38(23)3/h5,8,11,16-18,23H,4,6-7,9-10,12-14H2,1-3H3,(H,33,43)(H,35,44)(H,36,42)(H,37,41)
• InChIKey: JJAWZUCOKJRESW-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 171.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide?

The IUPAC name of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide (CID 167286335) is N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide.

What is the SMILES notation for N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide?

The canonical SMILES for N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O.

What is the InChIKey of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide?

The InChIKey is JJAWZUCOKJRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O6S/c1-15-22(46-28(34-15)29(30,31)32)26(44)35-18(9-10-20(40)25(43)33-2)24(42)36-19-8-5-11-39(27(19)45)14-21(41)37-23-17-7-4-6-16(12-17)13-38(23)3/h5,8,11,16-18,23H,4,6-7,9-10,12-14H2,1-3H3,(H,33,43)(H,35,44)(H,36,42)(H,37,41).

What are the key properties of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide?

N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide has a molecular weight of 667.71 g/mol, XLogP of 1.66, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-2-oxohexanediamide is sourced from PubChem (CID 167286335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).