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

C22H22N4O3S — CID 66491050

IUPAC2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)Cc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)s1
InChIInChI=1S/C22H22N4O3S/c1-11(2)19-24-25-22(30-19)23-16(27)9-12-3-7-15(8-4-12)26-20(28)17-13-5-6-14(10-13)18(17)21(26)29/h3-8,11,13-14,17-18H,9-10H2,1-2H3,(H,23,25,27)
InChIKeyIODCHJKNDVLCHC-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.15
Rot. Bonds5

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

2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 66491050) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID66491050
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)Cc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)s1
InChIInChI=1S/C22H22N4O3S/c1-11(2)19-24-25-22(30-19)23-16(27)9-12-3-7-15(8-4-12)26-20(28)17-13-5-6-14(10-13)18(17)21(26)29/h3-8,11,13-14,17-18H,9-10H2,1-2H3,(H,23,25,27)
InChIKeyIODCHJKNDVLCHC-UHFFFAOYSA-N
XLogP3.15
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.15
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'}

Analyze 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 66491183
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
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 46472377
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19133871
(3R)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 129450244
(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 98305028
2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(2-methoxyphenyl)acetamide
CID 66491007
N-(2,4-dichlorophenyl)-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]acetamide
CID 66491031
(1R,2R,6S,7R)-4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309690
N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
CID 56795409
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 66491077
1-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 98305577

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 66491050) is 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)c1nnc(NC(=O)Cc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)s1.
What is the InChIKey of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is IODCHJKNDVLCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-11(2)19-24-25-22(30-19)23-16(27)9-12-3-7-15(8-4-12)26-20(28)17-13-5-6-14(10-13)18(17)21(26)29/h3-8,11,13-14,17-18H,9-10H2,1-2H3,(H,23,25,27).
What are the key properties of 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 66491050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).