(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

C17H24N2OS — CID 142269603

IUPAC(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCCC[C@H]1CN1CCCC1
InChIInChI=1S/C17H24N2OS/c20-17(7-6-15-8-12-21-14-15)19-11-2-1-5-16(19)13-18-9-3-4-10-18/h6-8,12,14,16H,1-5,9-11,13H2/b7-6+/t16-/m0/s1
InChIKeySSGFJMOCWMMFGZ-MOEXGYKKSA-N
MW304.46 g/mol
LogP3.24
Rot. Bonds4

About (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 142269603) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID142269603
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCCC[C@H]1CN1CCCC1
InChIInChI=1S/C17H24N2OS/c20-17(7-6-15-8-12-21-14-15)19-11-2-1-5-16(19)13-18-9-3-4-10-18/h6-8,12,14,16H,1-5,9-11,13H2/b7-6+/t16-/m0/s1
InChIKeySSGFJMOCWMMFGZ-MOEXGYKKSA-N
XLogP3.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 142269603) is (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)N1CCCC[C@H]1CN1CCCC1.
What is the InChIKey of (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is SSGFJMOCWMMFGZ-MOEXGYKKSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17(7-6-15-8-12-21-14-15)19-11-2-1-5-16(19)13-18-9-3-4-10-18/h6-8,12,14,16H,1-5,9-11,13H2/b7-6+/t16-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 304.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 142269603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).