2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C28H35N7O2S — CID 168833860

About 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833860) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 168833860
• Molecular Formula: C28H35N7O2S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CC1(c2nc(-c3cc(OCCN4CCCC4)cc(N4CCNCC4)c3)no2)CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C28H35N7O2S/c1-28(6-4-5-23-24(28)22(18-29)25(30)38-23)27-32-26(33-37-27)19-15-20(35-11-7-31-8-12-35)17-21(16-19)36-14-13-34-9-2-3-10-34/h15-17,31H,2-14,30H2,1H3
• InChIKey: FQDNCVPZWQHVRB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833860) is 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC1(c2nc(-c3cc(OCCN4CCCC4)cc(N4CCNCC4)c3)no2)CCCc2sc(N)c(C#N)c21.

What is the InChIKey of 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is FQDNCVPZWQHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-28(6-4-5-23-24(28)22(18-29)25(30)38-23)27-32-26(33-37-27)19-15-20(35-11-7-31-8-12-35)17-21(16-19)36-14-13-34-9-2-3-10-34/h15-17,31H,2-14,30H2,1H3.

What are the key properties of 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 533.70 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methyl-4-[3-[3-piperazin-1-yl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).