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

C30H36N8O3S — CID 162375825

IUPAC2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-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/C30H36N8O3S/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/h4,16-17,19H,1,5-15,32H2,2-3H3
InChIKeyHORXYTMHSKCWDX-UHFFFAOYSA-N
MW588.74 g/mol
LogP3.60
Rot. Bonds6

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

2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162375825) has the molecular formula C30H36N8O3S and a molecular weight of 588.74 g/mol. Its IUPAC name is 2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID162375825
Molecular FormulaC30H36N8O3S
Molecular Weight588.74 g/mol
Exact Mass588.26
IUPAC Name2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-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/C30H36N8O3S/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/h4,16-17,19H,1,5-15,32H2,2-3H3
InChIKeyHORXYTMHSKCWDX-UHFFFAOYSA-N
XLogP3.60
TPSA137.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-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-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162375825) is 2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-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-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is HORXYTMHSKCWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3S/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/h4,16-17,19H,1,5-15,32H2,2-3H3.
What are the key properties of 2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 588.74 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162375825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).