1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate

C62H64Cl4N4O13S2 — CID 158966804

About 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate

1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate (PubChem CID 158966804) has the molecular formula C62H64Cl4N4O13S2 and a molecular weight of 1279.15 g/mol. Its IUPAC name is 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate
• PubChem CID: 158966804
• Molecular Formula: C62H64Cl4N4O13S2
• Molecular Weight: 1279.15 g/mol
• Exact Mass: 1276.27
• IUPAC Name: 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate
• SMILES: O=C(CS(=O)(=O)CCO)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.O=C(CS(=O)(=O)CCOC(=O)C1CC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C33H34Cl2N2O7S.C29H30Cl2N2O6S/c34-26-2-1-3-27(35)30(26)31-25(32(44-36-31)20-4-5-20)17-43-29-15-24-14-22(29)16-37(24)23-10-8-19(9-11-23)28(38)18-45(40,41)13-12-42-33(39)21-6-7-21;30-23-2-1-3-24(31)27(23)28-22(29(39-32-28)18-4-5-18)15-38-26-13-21-12-19(26)14-33(21)20-8-6-17(7-9-20)25(35)16-40(36,37)11-10-34/h1-3,8-11,20-22,24,29H,4-7,12-18H2;1-3,6-9,18-19,21,26,34H,4-5,10-16H2/t22-,24-,29+;19-,21-,26+/m00/s1
• InChIKey: JNHPMNFUPZLNQA-NHWDATQZSA-N
• XLogP: 11.56
• TPSA: 225.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.15
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate?

The IUPAC name of 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate (CID 158966804) is 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate.

What is the SMILES notation for 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate?

The canonical SMILES for 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate is O=C(CS(=O)(=O)CCO)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.O=C(CS(=O)(=O)CCOC(=O)C1CC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate?

The InChIKey is JNHPMNFUPZLNQA-NHWDATQZSA-N. The full InChI is InChI=1S/C33H34Cl2N2O7S.C29H30Cl2N2O6S/c34-26-2-1-3-27(35)30(26)31-25(32(44-36-31)20-4-5-20)17-43-29-15-24-14-22(29)16-37(24)23-10-8-19(9-11-23)28(38)18-45(40,41)13-12-42-33(39)21-6-7-21;30-23-2-1-3-24(31)27(23)28-22(29(39-32-28)18-4-5-18)15-38-26-13-21-12-19(26)14-33(21)20-8-6-17(7-9-20)25(35)16-40(36,37)11-10-34/h1-3,8-11,20-22,24,29H,4-7,12-18H2;1-3,6-9,18-19,21,26,34H,4-5,10-16H2/t22-,24-,29+;19-,21-,26+/m00/s1.

What are the key properties of 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate?

1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate has a molecular weight of 1279.15 g/mol, XLogP of 11.56, 24 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-(2-hydroxyethylsulfonyl)ethanone;2-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylethyl cyclopropanecarboxylate is sourced from PubChem (CID 158966804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).