(E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile

C13H14N2OS — CID 766169

IUPAC(E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)C(=O)N1CCCCC1
InChIInChI=1S/C13H14N2OS/c14-10-11(9-12-5-4-8-17-12)13(16)15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7H2/b11-9+
InChIKeyBIDJOXRYBBFAKZ-PKNBQFBNSA-N
MW246.33 g/mol
LogP2.67
Rot. Bonds2

About (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile

(E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 766169) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID766169
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)C(=O)N1CCCCC1
InChIInChI=1S/C13H14N2OS/c14-10-11(9-12-5-4-8-17-12)13(16)15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7H2/b11-9+
InChIKeyBIDJOXRYBBFAKZ-PKNBQFBNSA-N
XLogP2.67
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile (CID 766169) is (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)C(=O)N1CCCCC1.
What is the InChIKey of (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is BIDJOXRYBBFAKZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H14N2OS/c14-10-11(9-12-5-4-8-17-12)13(16)15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7H2/b11-9+.
What are the key properties of (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 246.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(piperidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 766169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).