N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

C24H26F3N3O4S — CID 87331242

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cccs1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H25N3O2S.C2HF3O2/c1-16(26)9-4-2-7-12-18(25-22(27)20-13-8-14-28-20)21-23-15-19(24-21)17-10-5-3-6-11-17;3-2(4,5)1(6)7/h3,5-6,8,10-11,13-15,18H,2,4,7,9,12H2,1H3,(H,23,24)(H,25,27);(H,6,7)/t18-;/m0./s1
InChIKeyDXRPUWYXMIEQPE-FERBBOLQSA-N
MW509.55 g/mol
LogP2.66
Rot. Bonds10

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87331242) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID87331242
Molecular FormulaC24H26F3N3O4S
Molecular Weight509.55 g/mol
Exact Mass509.16
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cccs1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H25N3O2S.C2HF3O2/c1-16(26)9-4-2-7-12-18(25-22(27)20-13-8-14-28-20)21-23-15-19(24-21)17-10-5-3-6-11-17;3-2(4,5)1(6)7/h3,5-6,8,10-11,13-15,18H,2,4,7,9,12H2,1H3,(H,23,24)(H,25,27);(H,6,7)/t18-;/m0./s1
InChIKeyDXRPUWYXMIEQPE-FERBBOLQSA-N
XLogP2.66
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)
CID 87332012
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
2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate
CID 87331248
(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate
CID 87331728
(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
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate
CID 87331666
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]thiophene-2-carboxamide
CID 69323102
diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)
CID 141254994
3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 171932712
2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
CID 87331507
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331948

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (CID 87331242) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NC(=O)c1cccs1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is DXRPUWYXMIEQPE-FERBBOLQSA-N. The full InChI is InChI=1S/C22H25N3O2S.C2HF3O2/c1-16(26)9-4-2-7-12-18(25-22(27)20-13-8-14-28-20)21-23-15-19(24-21)17-10-5-3-6-11-17;3-2(4,5)1(6)7/h3,5-6,8,10-11,13-15,18H,2,4,7,9,12H2,1H3,(H,23,24)(H,25,27);(H,6,7)/t18-;/m0./s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 509.55 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).