2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C32H42N8O2S — CID 162376079

IUPAC2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCN1CCC2(CC1)CCN(c1cc(OC3CCNCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)n1)CC2
InChIInChI=1S/C32H42N8O2S/c1-31(7-3-4-25-27(31)23(20-33)28(34)43-25)30-37-29(38-42-30)24-18-22(41-21-5-12-35-13-6-21)19-26(36-24)40-16-10-32(11-17-40)8-14-39(2)15-9-32/h18-19,21,35H,3-17,34H2,1-2H3
InChIKeyDLWSSJFVZYYTQR-UHFFFAOYSA-N
MW602.81 g/mol
LogP4.73
Rot. Bonds5

About 2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162376079) has the molecular formula C32H42N8O2S and a molecular weight of 602.81 g/mol. Its IUPAC name is 2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID162376079
Molecular FormulaC32H42N8O2S
Molecular Weight602.81 g/mol
Exact Mass602.32
IUPAC Name2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCN1CCC2(CC1)CCN(c1cc(OC3CCNCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)n1)CC2
InChIInChI=1S/C32H42N8O2S/c1-31(7-3-4-25-27(31)23(20-33)28(34)43-25)30-37-29(38-42-30)24-18-22(41-21-5-12-35-13-6-21)19-26(36-24)40-16-10-32(11-17-40)8-14-39(2)15-9-32/h18-19,21,35H,3-17,34H2,1-2H3
InChIKeyDLWSSJFVZYYTQR-UHFFFAOYSA-N
XLogP4.73
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162376079) is 2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CN1CCC2(CC1)CCN(c1cc(OC3CCNCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)n1)CC2.
What is the InChIKey of 2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is DLWSSJFVZYYTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O2S/c1-31(7-3-4-25-27(31)23(20-33)28(34)43-25)30-37-29(38-42-30)24-18-22(41-21-5-12-35-13-6-21)19-26(36-24)40-16-10-32(11-17-40)8-14-39(2)15-9-32/h18-19,21,35H,3-17,34H2,1-2H3.
What are the key properties of 2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 602.81 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-4-[3-[6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-4-piperidin-4-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162376079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).