N'-[1-[2-[(3-ethyl-1-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 166455776

IUPACN'-[1-[2-[(3-ethyl-1-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
SMILESCCC1CC2CCCN(C2)C1NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(N)=O)NC(=O)c2sc(C(F)(F)F)nc2C)c1=O
InChIInChI=1S/C29H36F3N7O6S/c1-3-17-12-16-6-4-10-38(13-16)24(17)37-21(41)14-39-11-5-7-19(27(39)45)36-25(43)18(8-9-20(40)23(33)42)35-26(44)22-15(2)34-28(46-22)29(30,31)32/h5,7,11,16-18,24H,3-4,6,8-10,12-14H2,1-2H3,(H2,33,42)(H,35,44)(H,36,43)(H,37,41)
InChIKeyDSNWCPYRHDVQLJ-UHFFFAOYSA-N
MW667.71 g/mol
LogP1.79
Rot. Bonds12

About N'-[1-[2-[(3-ethyl-1-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'-[1-[2-[(3-ethyl-1-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 166455776) has the molecular formula C29H36F3N7O6S and a molecular weight of 667.71 g/mol. Its IUPAC name is N'-[1-[2-[(3-ethyl-1-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 NameN'-[1-[2-[(3-ethyl-1-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 CID166455776
Molecular FormulaC29H36F3N7O6S
Molecular Weight667.71 g/mol
Exact Mass667.24
IUPAC NameN'-[1-[2-[(3-ethyl-1-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
SMILESCCC1CC2CCCN(C2)C1NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(N)=O)NC(=O)c2sc(C(F)(F)F)nc2C)c1=O
InChIInChI=1S/C29H36F3N7O6S/c1-3-17-12-16-6-4-10-38(13-16)24(17)37-21(41)14-39-11-5-7-19(27(39)45)36-25(43)18(8-9-20(40)23(33)42)35-26(44)22-15(2)34-28(46-22)29(30,31)32/h5,7,11,16-18,24H,3-4,6,8-10,12-14H2,1-2H3,(H2,33,42)(H,35,44)(H,36,43)(H,37,41)
InChIKeyDSNWCPYRHDVQLJ-UHFFFAOYSA-N
XLogP1.79
TPSA185.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.71
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-[1-[2-[(3-ethyl-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-[(3-ethyl-1-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'-[1-[2-[(3-ethyl-1-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 166455776) is N'-[1-[2-[(3-ethyl-1-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'-[1-[2-[(3-ethyl-1-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'-[1-[2-[(3-ethyl-1-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 CCC1CC2CCCN(C2)C1NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(N)=O)NC(=O)c2sc(C(F)(F)F)nc2C)c1=O.
What is the InChIKey of N'-[1-[2-[(3-ethyl-1-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 DSNWCPYRHDVQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O6S/c1-3-17-12-16-6-4-10-38(13-16)24(17)37-21(41)14-39-11-5-7-19(27(39)45)36-25(43)18(8-9-20(40)23(33)42)35-26(44)22-15(2)34-28(46-22)29(30,31)32/h5,7,11,16-18,24H,3-4,6,8-10,12-14H2,1-2H3,(H2,33,42)(H,35,44)(H,36,43)(H,37,41).
What are the key properties of N'-[1-[2-[(3-ethyl-1-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'-[1-[2-[(3-ethyl-1-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 1.79, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-[(3-ethyl-1-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 166455776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).