N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

C26H29F3N4O4S — CID 123349177

About N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 123349177) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
• PubChem CID: 123349177
• Molecular Formula: C26H29F3N4O4S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CCCCC2c2oc(CC(F)(F)F)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C26H29F3N4O4S/c27-26(28,29)15-21-31-22(17-5-7-18(8-6-17)33-11-13-38(35,36)14-12-33)23(37-21)19-3-1-2-4-20(19)24(34)32-25(16-30)9-10-25/h5-8,19-20H,1-4,9-15H2,(H,32,34)
• InChIKey: YWZDMUVUXQYJTF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (CID 123349177) is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2oc(CC(F)(F)F)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The InChIKey is YWZDMUVUXQYJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c27-26(28,29)15-21-31-22(17-5-7-18(8-6-17)33-11-13-38(35,36)14-12-33)23(37-21)19-3-1-2-4-20(19)24(34)32-25(16-30)9-10-25/h5-8,19-20H,1-4,9-15H2,(H,32,34).

What are the key properties of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123349177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).