N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C16H21N3O4S — CID 3407902

About N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 3407902) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 3407902
• Molecular Formula: C16H21N3O4S
• Molecular Weight: 351.43 g/mol
• Exact Mass: 351.13
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(NC1CCS(=O)(=O)C1)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C16H21N3O4S/c20-15-3-1-2-14-12-6-11(8-19(14)15)7-18(9-12)16(21)17-13-4-5-24(22,23)10-13/h1-3,11-13H,4-10H2,(H,17,21)
• InChIKey: NGUJOKJTVRDRLD-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.43
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 3407902) is N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is NGUJOKJTVRDRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c20-15-3-1-2-14-12-6-11(8-19(14)15)7-18(9-12)16(21)17-13-4-5-24(22,23)10-13/h1-3,11-13H,4-10H2,(H,17,21).

What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 3407902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).