1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol

C19H22N4O3S — CID 149429693

About 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol

1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol (PubChem CID 149429693) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol.

Molecular Properties

• Compound Name: 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol
• PubChem CID: 149429693
• Molecular Formula: C19H22N4O3S
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.14
• IUPAC Name: 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol
• SMILES: CC(O)(O)c1cc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc2c1
• InChI: InChI=1S/C19H22N4O3S/c1-19(24,25)11-7-14(17-20-5-6-27-17)16-15(8-11)22-18(26-16)23-9-12-3-2-4-13(10-23)21-12/h5-8,12-13,21,24-25H,2-4,9-10H2,1H3
• InChIKey: YUUNKZXIQYEIEL-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol?

The IUPAC name of 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol (CID 149429693) is 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol.

What is the SMILES notation for 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol?

The canonical SMILES for 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol is CC(O)(O)c1cc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc2c1.

What is the InChIKey of 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol?

The InChIKey is YUUNKZXIQYEIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-19(24,25)11-7-14(17-20-5-6-27-17)16-15(8-11)22-18(26-16)23-9-12-3-2-4-13(10-23)21-12/h5-8,12-13,21,24-25H,2-4,9-10H2,1H3.

What are the key properties of 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol?

1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol has a molecular weight of 386.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol is sourced from PubChem (CID 149429693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).