4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile

C13H17N3O2S — CID 103417513

IUPAC4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N2CCCC(O)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-2-10(18)12-11(15)9(6-14)13(19-12)16-5-3-4-8(17)7-16/h8,17H,2-5,7,15H2,1H3
InChIKeyFDHHUHQDBXRXEG-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.76
Rot. Bonds3

About 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile

4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile (PubChem CID 103417513) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile
PubChem CID103417513
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N2CCCC(O)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-2-10(18)12-11(15)9(6-14)13(19-12)16-5-3-4-8(17)7-16/h8,17H,2-5,7,15H2,1H3
InChIKeyFDHHUHQDBXRXEG-UHFFFAOYSA-N
XLogP1.76
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile (CID 103417513) is 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile is CCC(=O)c1sc(N2CCCC(O)C2)c(C#N)c1N.
What is the InChIKey of 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
The InChIKey is FDHHUHQDBXRXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-10(18)12-11(15)9(6-14)13(19-12)16-5-3-4-8(17)7-16/h8,17H,2-5,7,15H2,1H3.
What are the key properties of 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile is sourced from PubChem (CID 103417513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).