N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide

C25H26N4O5S — CID 142284688

About N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide

N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide (PubChem CID 142284688) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide
• PubChem CID: 142284688
• Molecular Formula: C25H26N4O5S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.16
• IUPAC Name: N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide
• SMILES: COCCS(=O)(=O)NC1c2cccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)c2C2CC21
• InChI: InChI=1S/C25H26N4O5S/c1-14(2)33-21-8-7-15(11-16(21)13-26)25-27-24(28-34-25)18-6-4-5-17-22(18)19-12-20(19)23(17)29-35(30,31)10-9-32-3/h4-8,11,14,19-20,23,29H,9-10,12H2,1-3H3
• InChIKey: HUUMZQXJOSPTJF-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 127.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide?

The IUPAC name of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide (CID 142284688) is N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide.

What is the SMILES notation for N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide?

The canonical SMILES for N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)NC1c2cccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)c2C2CC21.

What is the InChIKey of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide?

The InChIKey is HUUMZQXJOSPTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-14(2)33-21-8-7-15(11-16(21)13-26)25-27-24(28-34-25)18-6-4-5-17-22(18)19-12-20(19)23(17)29-35(30,31)10-9-32-3/h4-8,11,14,19-20,23,29H,9-10,12H2,1-3H3.

What are the key properties of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide?

N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide has a molecular weight of 494.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 142284688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).