3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

C22H19F3N4O3S — CID 54774918

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccccc1C(CC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H19F3N4O3S/c1-10-4-2-3-5-13(10)14(9-15(30)26-21-28-27-20(33-21)22(23,24)25)29-18(31)16-11-6-7-12(8-11)17(16)19(29)32/h2-7,11-12,14,16-17H,8-9H2,1H3,(H,26,28,30)
InChIKeyFPXDTZOHMAHQRB-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.74
Rot. Bonds5

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 54774918) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID54774918
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccccc1C(CC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H19F3N4O3S/c1-10-4-2-3-5-13(10)14(9-15(30)26-21-28-27-20(33-21)22(23,24)25)29-18(31)16-11-6-7-12(8-11)17(16)19(29)32/h2-7,11-12,14,16-17H,8-9H2,1H3,(H,26,28,30)
InChIKeyFPXDTZOHMAHQRB-UHFFFAOYSA-N
XLogP3.74
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide 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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 54774695
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 54774894
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 98205552
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide
CID 54774886
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774779
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774679
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 54774900
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775032
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775024
3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774637
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50740512
(3R)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 129450244

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 54774918) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccccc1C(CC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is FPXDTZOHMAHQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-10-4-2-3-5-13(10)14(9-15(30)26-21-28-27-20(33-21)22(23,24)25)29-18(31)16-11-6-7-12(8-11)17(16)19(29)32/h2-7,11-12,14,16-17H,8-9H2,1H3,(H,26,28,30).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 476.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 54774918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).