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

C20H20N4O4S — CID 54775024

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc(C(CC(=O)Nc2nnc(C)s2)N2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C20H20N4O4S/c1-9-3-6-14(28-9)13(8-15(25)21-20-23-22-10(2)29-20)24-18(26)16-11-4-5-12(7-11)17(16)19(24)27/h3-6,11-13,16-17H,7-8H2,1-2H3,(H,21,23,25)
InChIKeyIPJNAJPTPQNWRZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.62
Rot. Bonds5

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 54775024) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID54775024
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc(C(CC(=O)Nc2nnc(C)s2)N2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C20H20N4O4S/c1-9-3-6-14(28-9)13(8-15(25)21-20-23-22-10(2)29-20)24-18(26)16-11-4-5-12(7-11)17(16)19(24)27/h3-6,11-13,16-17H,7-8H2,1-2H3,(H,21,23,25)
InChIKeyIPJNAJPTPQNWRZ-UHFFFAOYSA-N
XLogP2.62
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.62
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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775032
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774779
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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774679
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775286
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide
CID 54775069
3-[(1R,2S,6S,7R)-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 98149010
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775205
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 54774918
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide
CID 54775064
3-(5-bromofuran-2-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 54775303
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 54775024) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1ccc(C(CC(=O)Nc2nnc(C)s2)N2C(=O)C3C4C=CC(C4)C3C2=O)o1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is IPJNAJPTPQNWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-9-3-6-14(28-9)13(8-15(25)21-20-23-22-10(2)29-20)24-18(26)16-11-4-5-12(7-11)17(16)19(24)27/h3-6,11-13,16-17H,7-8H2,1-2H3,(H,21,23,25).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 412.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 54775024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).