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

C17H19N5O2S — CID 70753551

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

(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70753551) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

• Compound Name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• PubChem CID: 70753551
• Molecular Formula: C17H19N5O2S
• Molecular Weight: 357.44 g/mol
• Exact Mass: 357.13
• IUPAC Name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• SMILES: Nc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)cn1
• InChI: InChI=1S/C17H19N5O2S/c18-15-4-2-11(5-19-15)16(23)21-6-12-1-3-14(8-21)22(17(12)24)7-13-9-25-10-20-13/h2,4-5,9-10,12,14H,1,3,6-8H2,(H2,18,19)/t12-,14+/m0/s1
• InChIKey: MYVLDMUTMJGETH-GXTWGEPZSA-N
• XLogP: 1.38
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.44
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70753551) is (1S,5R)-3-(6-aminopyridine-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-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

The canonical SMILES for (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Nc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)cn1.

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

The InChIKey is MYVLDMUTMJGETH-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H19N5O2S/c18-15-4-2-11(5-19-15)16(23)21-6-12-1-3-14(8-21)22(17(12)24)7-13-9-25-10-20-13/h2,4-5,9-10,12,14H,1,3,6-8H2,(H2,18,19)/t12-,14+/m0/s1.

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

(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 357.44 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70753551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).