1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone

C23H30N4O3S — CID 170947351

About 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone

1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone (PubChem CID 170947351) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone
• PubChem CID: 170947351
• Molecular Formula: C23H30N4O3S
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.20
• IUPAC Name: 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone
• SMILES: CC(C)Oc1ccccc1OCC(=O)N1CCc2nc(N3C4CCC3CNC4)sc2C1
• InChI: InChI=1S/C23H30N4O3S/c1-15(2)30-20-6-4-3-5-19(20)29-14-22(28)26-10-9-18-21(13-26)31-23(25-18)27-16-7-8-17(27)12-24-11-16/h3-6,15-17,24H,7-14H2,1-2H3
• InChIKey: KJRRXGLZKQIGRL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone?

The IUPAC name of 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone (CID 170947351) is 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone.

What is the SMILES notation for 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone?

The canonical SMILES for 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone is CC(C)Oc1ccccc1OCC(=O)N1CCc2nc(N3C4CCC3CNC4)sc2C1.

What is the InChIKey of 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone?

The InChIKey is KJRRXGLZKQIGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15(2)30-20-6-4-3-5-19(20)29-14-22(28)26-10-9-18-21(13-26)31-23(25-18)27-16-7-8-17(27)12-24-11-16/h3-6,15-17,24H,7-14H2,1-2H3.

What are the key properties of 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone?

1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone has a molecular weight of 442.59 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone is sourced from PubChem (CID 170947351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).