(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

C27H23N3O3S — CID 124526457

IUPAC(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
SMILESO=C(Nc1nc(-c2ccccc2)cs1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C27H23N3O3S/c31-24(29-27-28-20(15-34-27)17-9-5-2-6-10-17)21(13-16-7-3-1-4-8-16)30-25(32)22-18-11-12-19(14-18)23(22)26(30)33/h1-12,15,18-19,21-23H,13-14H2,(H,28,29,31)/t18-,19-,21-,22-,23+/m0/s1
InChIKeyVFXKGEHDZFDRIU-UUWFGAOWSA-N
MW469.57 g/mol
LogP4.17
Rot. Bonds6

About (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

(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 (PubChem CID 124526457) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124526457
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name(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
SMILESO=C(Nc1nc(-c2ccccc2)cs1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C27H23N3O3S/c31-24(29-27-28-20(15-34-27)17-9-5-2-6-10-17)21(13-16-7-3-1-4-8-16)30-25(32)22-18-11-12-19(14-18)23(22)26(30)33/h1-12,15,18-19,21-23H,13-14H2,(H,28,29,31)/t18-,19-,21-,22-,23+/m0/s1
InChIKeyVFXKGEHDZFDRIU-UUWFGAOWSA-N
XLogP4.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.17
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

(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,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
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
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 4005296
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177049
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177050
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]acetic acid
CID 50877499
(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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1nc(-c2ccccc2)cs1)[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,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?
The InChIKey is VFXKGEHDZFDRIU-UUWFGAOWSA-N. The full InChI is InChI=1S/C27H23N3O3S/c31-24(29-27-28-20(15-34-27)17-9-5-2-6-10-17)21(13-16-7-3-1-4-8-16)30-25(32)22-18-11-12-19(14-18)23(22)26(30)33/h1-12,15,18-19,21-23H,13-14H2,(H,28,29,31)/t18-,19-,21-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124526457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).