N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide

C26H31N5O4S — CID 52938298

About N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide

N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide (PubChem CID 52938298) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide
• PubChem CID: 52938298
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)CCN(C)C)no2)cc1C#N
• InChI: InChI=1S/C26H31N5O4S/c1-17(2)34-24-12-11-18(15-19(24)16-27)26-28-25(29-35-26)22-9-5-8-21-20(22)7-6-10-23(21)30-36(32,33)14-13-31(3)4/h5,8-9,11-12,15,17,23,30H,6-7,10,13-14H2,1-4H3/t23-/m1/s1
• InChIKey: YPUXWHSDUJMJHM-HSZRJFAPSA-N
• XLogP: 3.92
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide?

The IUPAC name of N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide (CID 52938298) is N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide.

What is the SMILES notation for N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide?

The canonical SMILES for N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)CCN(C)C)no2)cc1C#N.

What is the InChIKey of N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide?

The InChIKey is YPUXWHSDUJMJHM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-17(2)34-24-12-11-18(15-19(24)16-27)26-28-25(29-35-26)22-9-5-8-21-20(22)7-6-10-23(21)30-36(32,33)14-13-31(3)4/h5,8-9,11-12,15,17,23,30H,6-7,10,13-14H2,1-4H3/t23-/m1/s1.

What are the key properties of N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide?

N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide is sourced from PubChem (CID 52938298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).