2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile

C15H20N4O2S — CID 111912628

IUPAC2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1N1CCC(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C15H20N4O2S/c16-11-12-2-10-22-15(12)19-3-1-13(14(19)21)18-6-4-17(5-7-18)8-9-20/h2,10,13,20H,1,3-9H2
InChIKeyATKBGSPIABHHFZ-UHFFFAOYSA-N
MW320.42 g/mol
LogP0.33
Rot. Bonds4

About 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile

2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile (PubChem CID 111912628) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
PubChem CID111912628
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1N1CCC(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C15H20N4O2S/c16-11-12-2-10-22-15(12)19-3-1-13(14(19)21)18-6-4-17(5-7-18)8-9-20/h2,10,13,20H,1,3-9H2
InChIKeyATKBGSPIABHHFZ-UHFFFAOYSA-N
XLogP0.33
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile (CID 111912628) is 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile is N#Cc1ccsc1N1CCC(N2CCN(CCO)CC2)C1=O.
What is the InChIKey of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The InChIKey is ATKBGSPIABHHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c16-11-12-2-10-22-15(12)19-3-1-13(14(19)21)18-6-4-17(5-7-18)8-9-20/h2,10,13,20H,1,3-9H2.
What are the key properties of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile has a molecular weight of 320.42 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 111912628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).