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

C20H17N5O5S — CID 54774571

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CC(c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nncs1
InChIInChI=1S/C20H17N5O5S/c26-15(22-20-23-21-9-31-20)8-14(10-2-1-3-13(7-10)25(29)30)24-18(27)16-11-4-5-12(6-11)17(16)19(24)28/h1-5,7,9,11-12,14,16-17H,6,8H2,(H,22,23,26)
InChIKeyDRIKUIOSDQPGOU-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.32
Rot. Bonds6

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 54774571) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(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-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID54774571
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CC(c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nncs1
InChIInChI=1S/C20H17N5O5S/c26-15(22-20-23-21-9-31-20)8-14(10-2-1-3-13(7-10)25(29)30)24-18(27)16-11-4-5-12(6-11)17(16)19(24)28/h1-5,7,9,11-12,14,16-17H,6,8H2,(H,22,23,26)
InChIKeyDRIKUIOSDQPGOU-UHFFFAOYSA-N
XLogP2.32
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50740512
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(3-nitrophenyl)propanamide
CID 54774562
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,3-bis(4-nitrophenyl)propanamide
CID 54775167
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)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide
CID 54775159
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 54774695
3-(3-bromophenyl)-3-(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 54774660
3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774573
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-(3,5-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

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-(3-nitrophenyl)-N-(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-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 54774571) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(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-(3-nitrophenyl)-N-(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-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide is O=C(CC(c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nncs1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DRIKUIOSDQPGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c26-15(22-20-23-21-9-31-20)8-14(10-2-1-3-13(7-10)25(29)30)24-18(27)16-11-4-5-12(6-11)17(16)19(24)28/h1-5,7,9,11-12,14,16-17H,6,8H2,(H,22,23,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 439.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 54774571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).