4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile

C17H23N3S — CID 171335414

IUPAC4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(N3CCSCC3)CC2)cc1
InChIInChI=1S/C17H23N3S/c18-13-15-1-3-16(4-2-15)14-19-7-5-17(6-8-19)20-9-11-21-12-10-20/h1-4,17H,5-12,14H2
InChIKeyLNUWRCHIQSJJMG-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.57
Rot. Bonds3

About 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile

4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 171335414) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
PubChem CID171335414
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(N3CCSCC3)CC2)cc1
InChIInChI=1S/C17H23N3S/c18-13-15-1-3-16(4-2-15)14-19-7-5-17(6-8-19)20-9-11-21-12-10-20/h1-4,17H,5-12,14H2
InChIKeyLNUWRCHIQSJJMG-UHFFFAOYSA-N
XLogP2.57
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile (CID 171335414) is 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCC(N3CCSCC3)CC2)cc1.
What is the InChIKey of 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is LNUWRCHIQSJJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c18-13-15-1-3-16(4-2-15)14-19-7-5-17(6-8-19)20-9-11-21-12-10-20/h1-4,17H,5-12,14H2.
What are the key properties of 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile?
4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 301.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 171335414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).