(2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile

C26H30F3N3O4S2 — CID 161293926

About (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile

(2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile (PubChem CID 161293926) has the molecular formula C26H30F3N3O4S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile.

Molecular Properties

• Compound Name: (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile
• PubChem CID: 161293926
• Molecular Formula: C26H30F3N3O4S2
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.16
• IUPAC Name: (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile
• SMILES: C[C@@H](C#N)CC(=O)[C@@H]1CCCC[C@H]1c1nc(C(O)C(F)(F)F)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C26H30F3N3O4S2/c1-16(15-30)14-21(33)19-4-2-3-5-20(19)22-23(37-25(31-22)24(34)26(27,28)29)17-6-8-18(9-7-17)32-10-12-38(35,36)13-11-32/h6-9,16,19-20,24,34H,2-5,10-14H2,1H3/t16-,19-,20-,24?/m1/s1
• InChIKey: VGSLCJYMVNENNW-ZOICRDBHSA-N
• XLogP: 5.03
• TPSA: 111.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

The IUPAC name of (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile (CID 161293926) is (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile.

What is the SMILES notation for (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

The canonical SMILES for (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile is C[C@@H](C#N)CC(=O)[C@@H]1CCCC[C@H]1c1nc(C(O)C(F)(F)F)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

The InChIKey is VGSLCJYMVNENNW-ZOICRDBHSA-N. The full InChI is InChI=1S/C26H30F3N3O4S2/c1-16(15-30)14-21(33)19-4-2-3-5-20(19)22-23(37-25(31-22)24(34)26(27,28)29)17-6-8-18(9-7-17)32-10-12-38(35,36)13-11-32/h6-9,16,19-20,24,34H,2-5,10-14H2,1H3/t16-,19-,20-,24?/m1/s1.

What are the key properties of (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

(2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile has a molecular weight of 569.67 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 161293926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).