5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile

C22H21N3OS — CID 6200495

IUPAC5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccs2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H21N3OS/c23-16-20-22(26-21(24-20)9-8-19-7-4-14-27-19)25-12-10-18(11-13-25)15-17-5-2-1-3-6-17/h1-9,14,18H,10-13,15H2/b9-8+
InChIKeyBAJVBNSOXNGRTL-CMDGGOBGSA-N
MW375.50 g/mol
LogP5.24
Rot. Bonds5

About 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile

5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 6200495) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID6200495
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccs2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H21N3OS/c23-16-20-22(26-21(24-20)9-8-19-7-4-14-27-19)25-12-10-18(11-13-25)15-17-5-2-1-3-6-17/h1-9,14,18H,10-13,15H2/b9-8+
InChIKeyBAJVBNSOXNGRTL-CMDGGOBGSA-N
XLogP5.24
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (CID 6200495) is 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2cccs2)oc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is BAJVBNSOXNGRTL-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H21N3OS/c23-16-20-22(26-21(24-20)9-8-19-7-4-14-27-19)25-12-10-18(11-13-25)15-17-5-2-1-3-6-17/h1-9,14,18H,10-13,15H2/b9-8+.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 375.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).