2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid

C29H31F3N4O4S — CID 23658272

IUPAC2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCCC(C(=O)NCc1nccs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O2S.C2HF3O2/c1-2-22(32)10-4-3-5-11-23(27(33)30-18-25-28-14-15-34-25)26-29-17-24(31-26)21-13-12-19-8-6-7-9-20(19)16-21;3-2(4,5)1(6)7/h6-9,12-17,23H,2-5,10-11,18H2,1H3,(H,29,31)(H,30,33);(H,6,7)
InChIKeyLFAOEKWYANJJTK-UHFFFAOYSA-N
MW588.65 g/mol
LogP6.65
Rot. Bonds12

About 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid

2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid (PubChem CID 23658272) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
PubChem CID23658272
Molecular FormulaC29H31F3N4O4S
Molecular Weight588.65 g/mol
Exact Mass588.20
IUPAC Name2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCCC(C(=O)NCc1nccs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O2S.C2HF3O2/c1-2-22(32)10-4-3-5-11-23(27(33)30-18-25-28-14-15-34-25)26-29-17-24(31-26)21-13-12-19-8-6-7-9-20(19)16-21;3-2(4,5)1(6)7/h6-9,12-17,23H,2-5,10-11,18H2,1H3,(H,29,31)(H,30,33);(H,6,7)
InChIKeyLFAOEKWYANJJTK-UHFFFAOYSA-N
XLogP6.65
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCCC(C(=O)NCc1nccs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LFAOEKWYANJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S.C2HF3O2/c1-2-22(32)10-4-3-5-11-23(27(33)30-18-25-28-14-15-34-25)26-29-17-24(31-26)21-13-12-19-8-6-7-9-20(19)16-21;3-2(4,5)1(6)7/h6-9,12-17,23H,2-5,10-11,18H2,1H3,(H,29,31)(H,30,33);(H,6,7).
What are the key properties of 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid?
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.65 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23658272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).