4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile

C22H21N3OS — CID 127028663

IUPAC4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccsc2)cc1
InChIInChI=1S/C22H21N3OS/c23-12-16-1-3-18(4-2-16)21-11-20(26-14-17-5-8-24-9-6-17)13-25-22(21)19-7-10-27-15-19/h1-4,7,10-11,13,15,17,24H,5-6,8-9,14H2
InChIKeyIVJJCXGJRKNJJJ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.73
Rot. Bonds5

About 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile

4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile (PubChem CID 127028663) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile
PubChem CID127028663
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccsc2)cc1
InChIInChI=1S/C22H21N3OS/c23-12-16-1-3-18(4-2-16)21-11-20(26-14-17-5-8-24-9-6-17)13-25-22(21)19-7-10-27-15-19/h1-4,7,10-11,13,15,17,24H,5-6,8-9,14H2
InChIKeyIVJJCXGJRKNJJJ-UHFFFAOYSA-N
XLogP4.73
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile (CID 127028663) is 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccsc2)cc1.
What is the InChIKey of 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile?
The InChIKey is IVJJCXGJRKNJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c23-12-16-1-3-18(4-2-16)21-11-20(26-14-17-5-8-24-9-6-17)13-25-22(21)19-7-10-27-15-19/h1-4,7,10-11,13,15,17,24H,5-6,8-9,14H2.
What are the key properties of 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile?
4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile has a molecular weight of 375.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127028663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).