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

C18H15N5O3S — CID 5309843

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

1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 5309843) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 5309843
• Molecular Formula: C18H15N5O3S
• Molecular Weight: 381.42 g/mol
• Exact Mass: 381.09
• IUPAC Name: 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
• SMILES: O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1nncs1
• InChI: InChI=1S/C18H15N5O3S/c24-15-13-9-1-2-10(7-9)14(13)16(25)23(15)12-5-3-11(4-6-12)20-17(26)21-18-22-19-8-27-18/h1-6,8-10,13-14H,7H2,(H2,20,21,22,26)
• InChIKey: VCYGYGXZDLJGCA-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.42
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 5309843) is 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1nncs1.

What is the InChIKey of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?

The InChIKey is VCYGYGXZDLJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-15-13-9-1-2-10(7-9)14(13)16(25)23(15)12-5-3-11(4-6-12)20-17(26)21-18-22-19-8-27-18/h1-6,8-10,13-14H,7H2,(H2,20,21,22,26).

What are the key properties of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?

1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 381.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 5309843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).