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

C21H18FN3O3S — CID 54774828

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1
InChIInChI=1S/C21H18FN3O3S/c22-14-5-3-11(4-6-14)15(10-16(26)24-21-23-7-8-29-21)25-19(27)17-12-1-2-13(9-12)18(17)20(25)28/h1-8,12-13,15,17-18H,9-10H2,(H,23,24,26)
InChIKeyOEBPPVKZAHSAMJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.16
Rot. Bonds5

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 54774828) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID54774828
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1
InChIInChI=1S/C21H18FN3O3S/c22-14-5-3-11(4-6-14)15(10-16(26)24-21-23-7-8-29-21)25-19(27)17-12-1-2-13(9-12)18(17)20(25)28/h1-8,12-13,15,17-18H,9-10H2,(H,23,24,26)
InChIKeyOEBPPVKZAHSAMJ-UHFFFAOYSA-N
XLogP3.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide
CID 50740495
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775205
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 54775133
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-(4-fluorophenyl)-N,N-dipropylpropanamide
CID 54774834
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-pyridin-2-ylpropanamide
CID 98304977
2-[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-N-(1,3-thiazol-2-yl)acetamide
CID 111462226

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-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide (CID 54774828) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-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-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide is O=C(CC(c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is OEBPPVKZAHSAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-14-5-3-11(4-6-14)15(10-16(26)24-21-23-7-8-29-21)25-19(27)17-12-1-2-13(9-12)18(17)20(25)28/h1-8,12-13,15,17-18H,9-10H2,(H,23,24,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 411.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 54774828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).