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

C17H19N3O3S2 — CID 50740185

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
SMILESCSCCC(C(=O)Nc1nccs1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H19N3O3S2/c1-24-6-4-11(14(21)19-17-18-5-7-25-17)20-15(22)12-9-2-3-10(8-9)13(12)16(20)23/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,18,19,21)
InChIKeyHIRYOQUDSVCFJU-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.01
Rot. Bonds6

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 50740185) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
PubChem CID50740185
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
SMILESCSCCC(C(=O)Nc1nccs1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H19N3O3S2/c1-24-6-4-11(14(21)19-17-18-5-7-25-17)20-15(22)12-9-2-3-10(8-9)13(12)16(20)23/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,18,19,21)
InChIKeyHIRYOQUDSVCFJU-UHFFFAOYSA-N
XLogP2.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.01
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'}

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Related Compounds

N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide
CID 50740240
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethyl-4-methylsulfanylbutanamide
CID 50740238
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-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 54774828
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 98122992
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 24509116
(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
methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
CID 882003
2-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 9118306
2-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 9118307
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 55673313
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 24509131

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide (CID 50740185) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide is CSCCC(C(=O)Nc1nccs1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is HIRYOQUDSVCFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-24-6-4-11(14(21)19-17-18-5-7-25-17)20-15(22)12-9-2-3-10(8-9)13(12)16(20)23/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,18,19,21).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 377.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 50740185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).