N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide

C21H19ClN6O3S — CID 92919027

About N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide

N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide (PubChem CID 92919027) has the molecular formula C21H19ClN6O3S and a molecular weight of 470.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide
• PubChem CID: 92919027
• Molecular Formula: C21H19ClN6O3S
• Molecular Weight: 470.94 g/mol
• Exact Mass: 470.09
• IUPAC Name: N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide
• SMILES: O=C(Nc1ccccc1Cl)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H19ClN6O3S/c22-14-4-1-2-5-15(14)23-19(30)18-20(32-26-25-18)24-21(31)27-9-12-8-13(11-27)16-6-3-7-17(29)28(16)10-12/h1-7,12-13H,8-11H2,(H,23,30)(H,24,31)/t12-,13+/m1/s1
• InChIKey: QIJWNMZJROUTCP-OLZOCXBDSA-N
• XLogP: 3.26
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.94
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

The IUPAC name of N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide (CID 92919027) is N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide.

What is the SMILES notation for N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

The canonical SMILES for N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide is O=C(Nc1ccccc1Cl)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

The InChIKey is QIJWNMZJROUTCP-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H19ClN6O3S/c22-14-4-1-2-5-15(14)23-19(30)18-20(32-26-25-18)24-21(31)27-9-12-8-13(11-27)16-6-3-7-17(29)28(16)10-12/h1-7,12-13H,8-11H2,(H,23,30)(H,24,31)/t12-,13+/m1/s1.

What are the key properties of N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide has a molecular weight of 470.94 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide is sourced from PubChem (CID 92919027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).