3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate

C19H19N3O3S — CID 121245732

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate (PubChem CID 121245732) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate.

Molecular Properties

• Compound Name: 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate
• PubChem CID: 121245732
• Molecular Formula: C19H19N3O3S
• Molecular Weight: 369.45 g/mol
• Exact Mass: 369.11
• IUPAC Name: 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate
• SMILES: O=C(OC1CC2COCC(C1)N2)c1cn(-c2nccs2)c2ccccc12
• InChI: InChI=1S/C19H19N3O3S/c23-18(25-14-7-12-10-24-11-13(8-14)21-12)16-9-22(19-20-5-6-26-19)17-4-2-1-3-15(16)17/h1-6,9,12-14,21H,7-8,10-11H2
• InChIKey: BKJKHXOKDHYUJL-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.45
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate?

The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate (CID 121245732) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate.

What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate?

The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate is O=C(OC1CC2COCC(C1)N2)c1cn(-c2nccs2)c2ccccc12.

What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate?

The InChIKey is BKJKHXOKDHYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-18(25-14-7-12-10-24-11-13(8-14)21-12)16-9-22(19-20-5-6-26-19)17-4-2-1-3-15(16)17/h1-6,9,12-14,21H,7-8,10-11H2.

What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate?

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,3-thiazol-2-yl)indole-3-carboxylate is sourced from PubChem (CID 121245732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).