3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide

C26H22F3N3O3S — CID 71958421

IUPAC3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(Cc2cccc(C(=O)NCc3ccco3)c2)c1C
InChIInChI=1S/C26H22F3N3O3S/c1-16-17(2)36-25(31-24(34)20-8-4-9-21(13-20)26(27,28)29)32(16)15-18-6-3-7-19(12-18)23(33)30-14-22-10-5-11-35-22/h3-13H,14-15H2,1-2H3,(H,30,33)/b31-25-
InChIKeyHQMHMALMTJJGSC-GDWJVWIDSA-N
MW513.54 g/mol
LogP5.50
Rot. Bonds6

About 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide

3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 71958421) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID71958421
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(Cc2cccc(C(=O)NCc3ccco3)c2)c1C
InChIInChI=1S/C26H22F3N3O3S/c1-16-17(2)36-25(31-24(34)20-8-4-9-21(13-20)26(27,28)29)32(16)15-18-6-3-7-19(12-18)23(33)30-14-22-10-5-11-35-22/h3-13H,14-15H2,1-2H3,(H,30,33)/b31-25-
InChIKeyHQMHMALMTJJGSC-GDWJVWIDSA-N
XLogP5.50
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
CID 47061689
N-(furan-2-ylmethyl)-3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833538
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-2,5-dimethylthiophene-3-carboxamide
CID 55877532
N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-(furan-2-ylmethyl)-3-(methoxymethyl)benzamide
CID 35808973
N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 90488296
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 121123542
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide (CID 71958421) is 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide is Cc1s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(Cc2cccc(C(=O)NCc3ccco3)c2)c1C.
What is the InChIKey of 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is HQMHMALMTJJGSC-GDWJVWIDSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-16-17(2)36-25(31-24(34)20-8-4-9-21(13-20)26(27,28)29)32(16)15-18-6-3-7-19(12-18)23(33)30-14-22-10-5-11-35-22/h3-13H,14-15H2,1-2H3,(H,30,33)/b31-25-.
What are the key properties of 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 513.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 71958421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).