7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile

C20H19N3OS — CID 162352251

IUPAC7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCNCC3)n2)c2sccc12
InChIInChI=1S/C20H19N3OS/c21-12-15-4-5-16(20-17(15)8-11-25-20)13-24-19-3-1-2-18(23-19)14-6-9-22-10-7-14/h1-5,8,11,14,22H,6-7,9-10,13H2
InChIKeyNVDJIYMQMAHUQP-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.21
Rot. Bonds4

About 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile

7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile (PubChem CID 162352251) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile
PubChem CID162352251
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCNCC3)n2)c2sccc12
InChIInChI=1S/C20H19N3OS/c21-12-15-4-5-16(20-17(15)8-11-25-20)13-24-19-3-1-2-18(23-19)14-6-9-22-10-7-14/h1-5,8,11,14,22H,6-7,9-10,13H2
InChIKeyNVDJIYMQMAHUQP-UHFFFAOYSA-N
XLogP4.21
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile (CID 162352251) is 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile is N#Cc1ccc(COc2cccc(C3CCNCC3)n2)c2sccc12.
What is the InChIKey of 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile?
The InChIKey is NVDJIYMQMAHUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c21-12-15-4-5-16(20-17(15)8-11-25-20)13-24-19-3-1-2-18(23-19)14-6-9-22-10-7-14/h1-5,8,11,14,22H,6-7,9-10,13H2.
What are the key properties of 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile?
7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 162352251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).