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

C27H22BrN3O3S — CID 54774660

IUPAC3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESO=C(CC(c1cccc(Br)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H22BrN3O3S/c28-19-8-4-7-16(12-19)21(31-25(33)23-17-9-10-18(11-17)24(23)26(31)34)13-22(32)30-27-29-20(14-35-27)15-5-2-1-3-6-15/h1-10,12,14,17-18,21,23-24H,11,13H2,(H,29,30,32)
InChIKeyZSWTUAANAQWVRJ-UHFFFAOYSA-N
MW548.46 g/mol
LogP5.45
Rot. Bonds6

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

3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 54774660) has the molecular formula C27H22BrN3O3S and a molecular weight of 548.46 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID54774660
Molecular FormulaC27H22BrN3O3S
Molecular Weight548.46 g/mol
Exact Mass547.06
IUPAC Name3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESO=C(CC(c1cccc(Br)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H22BrN3O3S/c28-19-8-4-7-16(12-19)21(31-25(33)23-17-9-10-18(11-17)24(23)26(31)34)13-22(32)30-27-29-20(14-35-27)15-5-2-1-3-6-15/h1-10,12,14,17-18,21,23-24H,11,13H2,(H,29,30,32)
InChIKeyZSWTUAANAQWVRJ-UHFFFAOYSA-N
XLogP5.45
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 55.45
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-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-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774573
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-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98423839
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98208620
(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
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 54774571
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
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 28861500
(3R)-5-oxo-3-phenyl-5-[(4-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 2039739
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23959263
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-tert-butylsulfanylacetamide
CID 112760877

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 54774660) is 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is O=C(CC(c1cccc(Br)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is ZSWTUAANAQWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O3S/c28-19-8-4-7-16(12-19)21(31-25(33)23-17-9-10-18(11-17)24(23)26(31)34)13-22(32)30-27-29-20(14-35-27)15-5-2-1-3-6-15/h1-10,12,14,17-18,21,23-24H,11,13H2,(H,29,30,32).
What are the key properties of 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 548.46 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 54774660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).