5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile

C11H13N3OS — CID 115675832

IUPAC5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNC2CCC(=O)NC2)s1
InChIInChI=1S/C11H13N3OS/c12-5-9-2-3-10(16-9)7-13-8-1-4-11(15)14-6-8/h2-3,8,13H,1,4,6-7H2,(H,14,15)
InChIKeyXIGIMVFKSFOCGJ-UHFFFAOYSA-N
MW235.31 g/mol
LogP0.99
Rot. Bonds3

About 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile

5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 115675832) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile
PubChem CID115675832
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNC2CCC(=O)NC2)s1
InChIInChI=1S/C11H13N3OS/c12-5-9-2-3-10(16-9)7-13-8-1-4-11(15)14-6-8/h2-3,8,13H,1,4,6-7H2,(H,14,15)
InChIKeyXIGIMVFKSFOCGJ-UHFFFAOYSA-N
XLogP0.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile (CID 115675832) is 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNC2CCC(=O)NC2)s1.
What is the InChIKey of 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is XIGIMVFKSFOCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-5-9-2-3-10(16-9)7-13-8-1-4-11(15)14-6-8/h2-3,8,13H,1,4,6-7H2,(H,14,15).
What are the key properties of 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile?
5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 235.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).