(1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H18N4O3S — CID 70775080

About (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70775080) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

• Compound Name: (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• PubChem CID: 70775080
• Molecular Formula: C17H18N4O3S
• Molecular Weight: 358.42 g/mol
• Exact Mass: 358.11
• IUPAC Name: (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• SMILES: O=C(c1ccc[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
• InChI: InChI=1S/C17H18N4O3S/c22-15-14(2-1-5-18-15)17(24)20-6-11-3-4-13(8-20)21(16(11)23)7-12-9-25-10-19-12/h1-2,5,9-11,13H,3-4,6-8H2,(H,18,22)/t11-,13+/m0/s1
• InChIKey: PKAYMNLCDJPQDX-WCQYABFASA-N
• XLogP: 1.09
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.42
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

The IUPAC name of (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70775080) is (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

What is the SMILES notation for (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

The canonical SMILES for (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(c1ccc[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O.

What is the InChIKey of (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

The InChIKey is PKAYMNLCDJPQDX-WCQYABFASA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-15-14(2-1-5-18-15)17(24)20-6-11-3-4-13(8-20)21(16(11)23)7-12-9-25-10-19-12/h1-2,5,9-11,13H,3-4,6-8H2,(H,18,22)/t11-,13+/m0/s1.

What are the key properties of (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

(1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.42 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70775080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).