(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

C21H17F3N4O3S — CID 98205552

IUPAC(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
SMILESO=C(Nc1nnc(C(F)(F)F)s1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)19-26-27-20(32-19)25-16(29)13(8-10-4-2-1-3-5-10)28-17(30)14-11-6-7-12(9-11)15(14)18(28)31/h1-7,11-15H,8-9H2,(H,25,27,29)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyRZBWWEZVAILLBS-YTFOTSKYSA-N
MW462.45 g/mol
LogP2.91
Rot. Bonds5

About (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

(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 (PubChem CID 98205552) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98205552
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name(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
SMILESO=C(Nc1nnc(C(F)(F)F)s1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)19-26-27-20(32-19)25-16(29)13(8-10-4-2-1-3-5-10)28-17(30)14-11-6-7-12(9-11)15(14)18(28)31/h1-7,11-15H,8-9H2,(H,25,27,29)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyRZBWWEZVAILLBS-YTFOTSKYSA-N
XLogP2.91
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.91
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 (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 with MolForge

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Related Compounds

(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 98208742
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 124526457
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 98279846
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
(2S)-N-benzyl-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124717216
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]acetic acid
CID 50877499
(2R)-N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98208692
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N-pyridin-3-ylpropanamide
CID 98158707
(2R)-N-(4-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279841
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
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
CID 50877014
(2S)-N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124722545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1nnc(C(F)(F)F)s1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is RZBWWEZVAILLBS-YTFOTSKYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c22-21(23,24)19-26-27-20(32-19)25-16(29)13(8-10-4-2-1-3-5-10)28-17(30)14-11-6-7-12(9-11)15(14)18(28)31/h1-7,11-15H,8-9H2,(H,25,27,29)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98205552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).