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

C20H24N6O4S — CID 92919021

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

5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide (PubChem CID 92919021) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide
• PubChem CID: 92919021
• Molecular Formula: C20H24N6O4S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.16
• IUPAC Name: 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide
• SMILES: O=C(NC[C@@H]1CCCO1)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C20H24N6O4S/c27-16-5-1-4-15-13-7-12(10-26(15)16)9-25(11-13)20(29)22-19-17(23-24-31-19)18(28)21-8-14-3-2-6-30-14/h1,4-5,12-14H,2-3,6-11H2,(H,21,28)(H,22,29)/t12-,13+,14+/m1/s1
• InChIKey: HGZQHCFOWDSHNS-RDBSUJKOSA-N
• XLogP: 1.26
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide (CID 92919021) is 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide.

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

The canonical SMILES for 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide is O=C(NC[C@@H]1CCCO1)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

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

The InChIKey is HGZQHCFOWDSHNS-RDBSUJKOSA-N. The full InChI is InChI=1S/C20H24N6O4S/c27-16-5-1-4-15-13-7-12(10-26(15)16)9-25(11-13)20(29)22-19-17(23-24-31-19)18(28)21-8-14-3-2-6-30-14/h1,4-5,12-14H,2-3,6-11H2,(H,21,28)(H,22,29)/t12-,13+,14+/m1/s1.

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

5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 92919021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).