2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate

C28H29F3N4O4S — CID 87379184

IUPAC2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCC(C(=O)Nc1nccs1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H28N4O2S.C2HF3O2/c1-2-21(31)10-4-3-5-11-22(25(32)30-26-27-14-15-33-26)24-28-17-23(29-24)20-13-12-18-8-6-7-9-19(18)16-20;3-2(4,5)1(6)7/h6-9,12-17,22H,2-5,10-11H2,1H3,(H,28,29)(H,27,30,32);(H,6,7)
InChIKeyKHONZIGWQUGVAI-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.05
Rot. Bonds11

About 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate

2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate (PubChem CID 87379184) has the molecular formula C28H29F3N4O4S and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate
PubChem CID87379184
Molecular FormulaC28H29F3N4O4S
Molecular Weight574.63 g/mol
Exact Mass574.19
IUPAC Name2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCC(C(=O)Nc1nccs1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H28N4O2S.C2HF3O2/c1-2-21(31)10-4-3-5-11-22(25(32)30-26-27-14-15-33-26)24-28-17-23(29-24)20-13-12-18-8-6-7-9-19(18)16-20;3-2(4,5)1(6)7/h6-9,12-17,22H,2-5,10-11H2,1H3,(H,28,29)(H,27,30,32);(H,6,7)
InChIKeyKHONZIGWQUGVAI-UHFFFAOYSA-N
XLogP4.05
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate
CID 87331666
(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate
CID 87331728
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
CID 23658272
(3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331937
2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)
CID 87331253
1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331428
N-(1-methylpiperidin-4-yl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxodecanamide;bis(2,2,2-trifluoroacetic acid)
CID 171930595
dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 87331646
(3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 87331697
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate
CID 87331814
methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
CID 171928720
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884

Frequently Asked Questions

What is the IUPAC name of 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate (CID 87379184) is 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate is CCC(=O)CCCCCC(C(=O)Nc1nccs1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate?
The InChIKey is KHONZIGWQUGVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S.C2HF3O2/c1-2-21(31)10-4-3-5-11-22(25(32)30-26-27-14-15-33-26)24-28-17-23(29-24)20-13-12-18-8-6-7-9-19(18)16-20;3-2(4,5)1(6)7/h6-9,12-17,22H,2-5,10-11H2,1H3,(H,28,29)(H,27,30,32);(H,6,7).
What are the key properties of 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate?
2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate has a molecular weight of 574.63 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87379184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).