1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

C27H26F5N5O4S2 — CID 164884117

About 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 164884117) has the molecular formula C27H26F5N5O4S2 and a molecular weight of 643.66 g/mol. Its IUPAC name is 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 164884117
• Molecular Formula: C27H26F5N5O4S2
• Molecular Weight: 643.66 g/mol
• Exact Mass: 643.13
• IUPAC Name: 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: [H]N=S(C)(=O)c1cccc(C(F)F)c1C1CC(c2csc(C3CCN(C(=O)Cn4cccc(C(F)(F)F)c4=O)CC3)n2)=NO1
• InChI: InChI=1S/C27H26F5N5O4S2/c1-43(33,40)21-6-2-4-16(24(28)29)23(21)20-12-18(35-41-20)19-14-42-25(34-19)15-7-10-36(11-8-15)22(38)13-37-9-3-5-17(26(37)39)27(30,31)32/h2-6,9,14-15,20,24,33H,7-8,10-13H2,1H3
• InChIKey: MDGZYPQYTAQIJG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 117.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (CID 164884117) is 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is [H]N=S(C)(=O)c1cccc(C(F)F)c1C1CC(c2csc(C3CCN(C(=O)Cn4cccc(C(F)(F)F)c4=O)CC3)n2)=NO1.

What is the InChIKey of 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is MDGZYPQYTAQIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N5O4S2/c1-43(33,40)21-6-2-4-16(24(28)29)23(21)20-12-18(35-41-20)19-14-42-25(34-19)15-7-10-36(11-8-15)22(38)13-37-9-3-5-17(26(37)39)27(30,31)32/h2-6,9,14-15,20,24,33H,7-8,10-13H2,1H3.

What are the key properties of 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?

1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 643.66 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[5-[2-(difluoromethyl)-6-(methylsulfonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164884117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).