2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H38N8O3S — CID 162375973

IUPAC2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(O)N1CCC(Oc2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C30H38N8O3S/c1-4-25(39)38-10-7-19(8-11-38)40-20-16-22(33-24(17-20)37-14-12-36(3)13-15-37)28-34-29(41-35-28)30(2)9-5-6-23-26(30)21(18-31)27(32)42-23/h4,16-17,19,25,39H,1,5-15,32H2,2-3H3
InChIKeyZECUAZQTDWQFLX-UHFFFAOYSA-N
MW590.75 g/mol
LogP3.39
Rot. Bonds7

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

2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162375973) has the molecular formula C30H38N8O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-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-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID162375973
Molecular FormulaC30H38N8O3S
Molecular Weight590.75 g/mol
Exact Mass590.28
IUPAC Name2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(O)N1CCC(Oc2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C30H38N8O3S/c1-4-25(39)38-10-7-19(8-11-38)40-20-16-22(33-24(17-20)37-14-12-36(3)13-15-37)28-34-29(41-35-28)30(2)9-5-6-23-26(30)21(18-31)27(32)42-23/h4,16-17,19,25,39H,1,5-15,32H2,2-3H3
InChIKeyZECUAZQTDWQFLX-UHFFFAOYSA-N
XLogP3.39
TPSA140.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-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-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162375973) is 2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-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-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-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-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(O)N1CCC(Oc2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)CC1.
What is the InChIKey of 2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is ZECUAZQTDWQFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3S/c1-4-25(39)38-10-7-19(8-11-38)40-20-16-22(33-24(17-20)37-14-12-36(3)13-15-37)28-34-29(41-35-28)30(2)9-5-6-23-26(30)21(18-31)27(32)42-23/h4,16-17,19,25,39H,1,5-15,32H2,2-3H3.
What are the key properties of 2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 590.75 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[4-[1-(1-hydroxyprop-2-enyl)piperidin-4-yl]oxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162375973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).