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

C21H19N3O3S — CID 98208620

IUPAC3-[(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
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3O3S/c25-16(23-21-22-15(11-28-21)12-4-2-1-3-5-12)8-9-24-19(26)17-13-6-7-14(10-13)18(17)20(24)27/h1-7,11,13-14,17-18H,8-10H2,(H,22,23,25)/t13-,14-,17-,18-/m0/s1
InChIKeyVBVXDWZISBBDPM-USJZOSNVSA-N
MW393.47 g/mol
LogP2.95
Rot. Bonds5

About 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

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 (PubChem CID 98208620) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID98208620
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-[(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
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3O3S/c25-16(23-21-22-15(11-28-21)12-4-2-1-3-5-12)8-9-24-19(26)17-13-6-7-14(10-13)18(17)20(24)27/h1-7,11,13-14,17-18H,8-10H2,(H,22,23,25)/t13-,14-,17-,18-/m0/s1
InChIKeyVBVXDWZISBBDPM-USJZOSNVSA-N
XLogP2.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.95
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-[(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
(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-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
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912384
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912412
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912402
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 8748330
N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98430458
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8917741
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)propanamide
CID 18089660

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 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?
The InChIKey is VBVXDWZISBBDPM-USJZOSNVSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-16(23-21-22-15(11-28-21)12-4-2-1-3-5-12)8-9-24-19(26)17-13-6-7-14(10-13)18(17)20(24)27/h1-7,11,13-14,17-18H,8-10H2,(H,22,23,25)/t13-,14-,17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98208620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).