2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide

C18H22N4O3S2 — CID 50740192

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
SMILESCCc1nnc(NC(=O)C(CCSC)N2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIInChI=1S/C18H22N4O3S2/c1-3-12-20-21-18(27-12)19-15(23)11(6-7-26-2)22-16(24)13-9-4-5-10(8-9)14(13)17(22)25/h4-5,9-11,13-14H,3,6-8H2,1-2H3,(H,19,21,23)
InChIKeyZICXXMAUHHOVTO-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.97
Rot. Bonds7

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 50740192) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
PubChem CID50740192
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
SMILESCCc1nnc(NC(=O)C(CCSC)N2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIInChI=1S/C18H22N4O3S2/c1-3-12-20-21-18(27-12)19-15(23)11(6-7-26-2)22-16(24)13-9-4-5-10(8-9)14(13)17(22)25/h4-5,9-11,13-14H,3,6-8H2,1-2H3,(H,19,21,23)
InChIKeyZICXXMAUHHOVTO-UHFFFAOYSA-N
XLogP1.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(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,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 124712035
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
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 129450295
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 50740537
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55432952
(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
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100548965
2-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
CID 55331060
4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24647343

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)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide (CID 50740192) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide is CCc1nnc(NC(=O)C(CCSC)N2C(=O)C3C4C=CC(C4)C3C2=O)s1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is ZICXXMAUHHOVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-3-12-20-21-18(27-12)19-15(23)11(6-7-26-2)22-16(24)13-9-4-5-10(8-9)14(13)17(22)25/h4-5,9-11,13-14H,3,6-8H2,1-2H3,(H,19,21,23).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 406.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 50740192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).