2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile

C32H32N4O4S — CID 161200855

About 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile

2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile (PubChem CID 161200855) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile
• PubChem CID: 161200855
• Molecular Formula: C32H32N4O4S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1nc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCCC[C@H]2C(=O)CC2(C#N)CC2)o1
• InChI: InChI=1S/C32H32N4O4S/c33-20-23-5-1-2-6-25(23)31-35-29(22-9-11-24(12-10-22)36-15-17-41(38,39)18-16-36)30(40-31)27-8-4-3-7-26(27)28(37)19-32(21-34)13-14-32/h1-2,5-6,9-12,26-27H,3-4,7-8,13-19H2/t26-,27-/m1/s1
• InChIKey: UUYNUQWSXRHCKK-KAYWLYCHSA-N
• XLogP: 5.65
• TPSA: 128.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?

The IUPAC name of 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile (CID 161200855) is 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile.

What is the SMILES notation for 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?

The canonical SMILES for 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile is N#Cc1ccccc1-c1nc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCCC[C@H]2C(=O)CC2(C#N)CC2)o1.

What is the InChIKey of 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?

The InChIKey is UUYNUQWSXRHCKK-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H32N4O4S/c33-20-23-5-1-2-6-25(23)31-35-29(22-9-11-24(12-10-22)36-15-17-41(38,39)18-16-36)30(40-31)27-8-4-3-7-26(27)28(37)19-32(21-34)13-14-32/h1-2,5-6,9-12,26-27H,3-4,7-8,13-19H2/t26-,27-/m1/s1.

What are the key properties of 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile?

2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 568.70 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 161200855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).