(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C19H22N4O2S — CID 72869841

About (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72869841) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• PubChem CID: 72869841
• Molecular Formula: C19H22N4O2S
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.15
• IUPAC Name: (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• SMILES: O=C(NCc1ccccc1)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O
• InChI: InChI=1S/C19H22N4O2S/c24-18-15-6-7-17(23(18)10-16-12-26-13-21-16)11-22(9-15)19(25)20-8-14-4-2-1-3-5-14/h1-5,12-13,15,17H,6-11H2,(H,20,25)/t15-,17+/m0/s1
• InChIKey: DMNNMZMWUHJQGG-DOTOQJQBSA-N
• XLogP: 2.48
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

The IUPAC name of (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72869841) is (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

What is the SMILES notation for (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

The canonical SMILES for (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is O=C(NCc1ccccc1)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O.

What is the InChIKey of (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

The InChIKey is DMNNMZMWUHJQGG-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H22N4O2S/c24-18-15-6-7-17(23(18)10-16-12-26-13-21-16)11-22(9-15)19(25)20-8-14-4-2-1-3-5-14/h1-5,12-13,15,17H,6-11H2,(H,20,25)/t15-,17+/m0/s1.

What are the key properties of (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72869841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).