2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile

C30H30F4N4O3S2 — CID 146716341

About 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile

2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile (PubChem CID 146716341) has the molecular formula C30H30F4N4O3S2 and a molecular weight of 634.72 g/mol. Its IUPAC name is 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile.

Molecular Properties

• Compound Name: 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile
• PubChem CID: 146716341
• Molecular Formula: C30H30F4N4O3S2
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.17
• IUPAC Name: 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile
• SMILES: N#CC(CC(=O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)CC(F)(F)F
• InChI: InChI=1S/C30H30F4N4O3S2/c31-21-7-10-25(36-18-21)29-37-27(24-4-2-1-3-23(24)26(39)15-19(17-35)16-30(32,33)34)28(42-29)20-5-8-22(9-6-20)38-11-13-43(40,41)14-12-38/h5-10,18-19,23-24H,1-4,11-16H2/t19?,23-,24-/m1/s1
• InChIKey: RDOVYMHMKXUNMX-QLGUMYEUSA-N
• XLogP: 6.57
• TPSA: 104.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?

The IUPAC name of 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile (CID 146716341) is 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile.

What is the SMILES notation for 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?

The canonical SMILES for 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile is N#CC(CC(=O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)CC(F)(F)F.

What is the InChIKey of 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?

The InChIKey is RDOVYMHMKXUNMX-QLGUMYEUSA-N. The full InChI is InChI=1S/C30H30F4N4O3S2/c31-21-7-10-25(36-18-21)29-37-27(24-4-2-1-3-23(24)26(39)15-19(17-35)16-30(32,33)34)28(42-29)20-5-8-22(9-6-20)38-11-13-43(40,41)14-12-38/h5-10,18-19,23-24H,1-4,11-16H2/t19?,23-,24-/m1/s1.

What are the key properties of 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?

2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile has a molecular weight of 634.72 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile is sourced from PubChem (CID 146716341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).