2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C31H40N8O2S — CID 168833367

IUPAC2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(OC4CCNCC4)cc(N4CCN(C5CCCC5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C31H40N8O2S/c1-31(10-4-7-25-27(31)23(19-32)28(33)42-25)30-36-29(37-41-30)24-17-22(40-21-8-11-34-12-9-21)18-26(35-24)39-15-13-38(14-16-39)20-5-2-3-6-20/h17-18,20-21,34H,2-16,33H2,1H3
InChIKeyFPNGYNWQNTVDGX-UHFFFAOYSA-N
MW588.78 g/mol
LogP4.48
Rot. Bonds6

About 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833367) has the molecular formula C31H40N8O2S and a molecular weight of 588.78 g/mol. Its IUPAC name is 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833367
Molecular FormulaC31H40N8O2S
Molecular Weight588.78 g/mol
Exact Mass588.30
IUPAC Name2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(OC4CCNCC4)cc(N4CCN(C5CCCC5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C31H40N8O2S/c1-31(10-4-7-25-27(31)23(19-32)28(33)42-25)30-36-29(37-41-30)24-17-22(40-21-8-11-34-12-9-21)18-26(35-24)39-15-13-38(14-16-39)20-5-2-3-6-20/h17-18,20-21,34H,2-16,33H2,1H3
InChIKeyFPNGYNWQNTVDGX-UHFFFAOYSA-N
XLogP4.48
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833367) is 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC1(c2nc(-c3cc(OC4CCNCC4)cc(N4CCN(C5CCCC5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is FPNGYNWQNTVDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2S/c1-31(10-4-7-25-27(31)23(19-32)28(33)42-25)30-36-29(37-41-30)24-17-22(40-21-8-11-34-12-9-21)18-26(35-24)39-15-13-38(14-16-39)20-5-2-3-6-20/h17-18,20-21,34H,2-16,33H2,1H3.
What are the key properties of 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 588.78 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[6-(4-cyclopentylpiperazin-1-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).