N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide

C27H31F3N6O6S — CID 166455945

About N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide

N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide (PubChem CID 166455945) has the molecular formula C27H31F3N6O6S and a molecular weight of 624.64 g/mol. Its IUPAC name is N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
• PubChem CID: 166455945
• Molecular Formula: C27H31F3N6O6S
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.20
• IUPAC Name: N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CCC(NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O
• InChI: InChI=1S/C27H31F3N6O6S/c1-13-21(43-26(32-13)27(28,29)30)24(41)34-16(7-8-19(37)23(40)31-2)22(39)35-17-4-3-9-36(25(17)42)12-20(38)33-18-11-14-5-6-15(18)10-14/h3-4,9,14-16,18H,5-8,10-12H2,1-2H3,(H,31,40)(H,33,38)(H,34,41)(H,35,39)
• InChIKey: GSAZFOQEKRXNGR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?

The IUPAC name of N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide (CID 166455945) is N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide.

What is the SMILES notation for N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?

The canonical SMILES for N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O.

What is the InChIKey of N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?

The InChIKey is GSAZFOQEKRXNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O6S/c1-13-21(43-26(32-13)27(28,29)30)24(41)34-16(7-8-19(37)23(40)31-2)22(39)35-17-4-3-9-36(25(17)42)12-20(38)33-18-11-14-5-6-15(18)10-14/h3-4,9,14-16,18H,5-8,10-12H2,1-2H3,(H,31,40)(H,33,38)(H,34,41)(H,35,39).

What are the key properties of N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?

N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide has a molecular weight of 624.64 g/mol, XLogP of 1.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide is sourced from PubChem (CID 166455945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).