6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C22H25N5O2S — CID 167423630

About 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423630) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 167423630
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: Cc1csc(C2(OCC(=O)N3CC4CC[C@@H](C3)N4c3ccc(C#N)cn3)CCC2)n1
• InChI: InChI=1S/C22H25N5O2S/c1-15-14-30-21(25-15)22(7-2-8-22)29-13-20(28)26-11-17-4-5-18(12-26)27(17)19-6-3-16(9-23)10-24-19/h3,6,10,14,17-18H,2,4-5,7-8,11-13H2,1H3/t17-,18?/m0/s1
• InChIKey: LVMIQYWZQAVEHK-ZENAZSQFSA-N
• XLogP: 2.99
• TPSA: 82.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423630) is 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is Cc1csc(C2(OCC(=O)N3CC4CC[C@@H](C3)N4c3ccc(C#N)cn3)CCC2)n1.

What is the InChIKey of 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The InChIKey is LVMIQYWZQAVEHK-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-14-30-21(25-15)22(7-2-8-22)29-13-20(28)26-11-17-4-5-18(12-26)27(17)19-6-3-16(9-23)10-24-19/h3,6,10,14,17-18H,2,4-5,7-8,11-13H2,1H3/t17-,18?/m0/s1.

What are the key properties of 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 423.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).