1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C31H32FN3O3S2 — CID 159809166

About 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 159809166) has the molecular formula C31H32FN3O3S2 and a molecular weight of 577.75 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 159809166
• Molecular Formula: C31H32FN3O3S2
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.19
• IUPAC Name: 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3cccc(F)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C31H32FN3O3S2/c32-23-5-3-4-22(18-23)30-34-28(26-7-2-1-6-25(26)27(36)19-31(20-33)12-13-31)29(39-30)21-8-10-24(11-9-21)35-14-16-40(37,38)17-15-35/h3-5,8-11,18,25-26H,1-2,6-7,12-17,19H2/t25-,26-/m1/s1
• InChIKey: NKUHARPMUSHVHI-CLJLJLNGSA-N
• XLogP: 6.39
• TPSA: 91.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 159809166) is 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3cccc(F)c3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

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

The InChIKey is NKUHARPMUSHVHI-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H32FN3O3S2/c32-23-5-3-4-22(18-23)30-34-28(26-7-2-1-6-25(26)27(36)19-31(20-33)12-13-31)29(39-30)21-8-10-24(11-9-21)35-14-16-40(37,38)17-15-35/h3-5,8-11,18,25-26H,1-2,6-7,12-17,19H2/t25-,26-/m1/s1.

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

1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 577.75 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159809166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).