(2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile

C35H40FN3O4S — CID 158476303

About (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile

(2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile (PubChem CID 158476303) has the molecular formula C35H40FN3O4S and a molecular weight of 617.79 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile
• PubChem CID: 158476303
• Molecular Formula: C35H40FN3O4S
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.27
• IUPAC Name: (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile
• SMILES: N#C[C@@H](CC(=O)[C@@H]1CCCC[C@H]1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)C1CCCCC1
• InChI: InChI=1S/C35H40FN3O4S/c36-28-14-10-26(11-15-28)35-38-33(25-12-16-29(17-13-25)39-18-20-44(41,42)21-19-39)34(43-35)31-9-5-4-8-30(31)32(40)22-27(23-37)24-6-2-1-3-7-24/h10-17,24,27,30-31H,1-9,18-22H2/t27-,30-,31-/m1/s1
• InChIKey: HGZCQRUUAVWTHE-VEIFUORISA-N
• XLogP: 7.34
• TPSA: 104.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile (CID 158476303) is (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile.

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

The canonical SMILES for (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile is N#C[C@@H](CC(=O)[C@@H]1CCCC[C@H]1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)C1CCCCC1.

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

The InChIKey is HGZCQRUUAVWTHE-VEIFUORISA-N. The full InChI is InChI=1S/C35H40FN3O4S/c36-28-14-10-26(11-15-28)35-38-33(25-12-16-29(17-13-25)39-18-20-44(41,42)21-19-39)34(43-35)31-9-5-4-8-30(31)32(40)22-27(23-37)24-6-2-1-3-7-24/h10-17,24,27,30-31H,1-9,18-22H2/t27-,30-,31-/m1/s1.

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

(2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile has a molecular weight of 617.79 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile is sourced from PubChem (CID 158476303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).