N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide

C28H33N5O4S — CID 76768411

About N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide (PubChem CID 76768411) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide
• PubChem CID: 76768411
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide
• SMILES: CC1CCN(CCS(=O)(=O)NC2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1
• InChI: InChI=1S/C28H33N5O4S/c1-18(2)36-26-10-7-20(15-21(26)16-29)28-30-27(31-37-28)24-6-4-5-23-22(24)8-9-25(23)32-38(34,35)14-13-33-12-11-19(3)17-33/h4-7,10,15,18-19,25,32H,8-9,11-14,17H2,1-3H3
• InChIKey: ZCIGDHPRUCJJPE-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide?

The IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide (CID 76768411) is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide.

What is the SMILES notation for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide?

The canonical SMILES for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide is CC1CCN(CCS(=O)(=O)NC2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1.

What is the InChIKey of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide?

The InChIKey is ZCIGDHPRUCJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-18(2)36-26-10-7-20(15-21(26)16-29)28-30-27(31-37-28)24-6-4-5-23-22(24)8-9-25(23)32-38(34,35)14-13-33-12-11-19(3)17-33/h4-7,10,15,18-19,25,32H,8-9,11-14,17H2,1-3H3.

What are the key properties of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide?

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide has a molecular weight of 535.67 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide is sourced from PubChem (CID 76768411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).