1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one

C17H26N3O2S+ — CID 9117209

IUPAC1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N3O2S/c21-16(6-5-15-4-3-13-23-15)20-11-9-18(10-12-20)14-17(22)19-7-1-2-8-19/h3-4,13H,1-2,5-12,14H2/p+1
InChIKeyDMNCMPHEPVNCIX-UHFFFAOYSA-O
MW336.48 g/mol
LogP0.03
Rot. Bonds5

About 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 9117209) has the molecular formula C17H26N3O2S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID9117209
Molecular FormulaC17H26N3O2S+
Molecular Weight336.48 g/mol
Exact Mass336.17
IUPAC Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N3O2S/c21-16(6-5-15-4-3-13-23-15)20-11-9-18(10-12-20)14-17(22)19-7-1-2-8-19/h3-4,13H,1-2,5-12,14H2/p+1
InChIKeyDMNCMPHEPVNCIX-UHFFFAOYSA-O
XLogP0.03
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9020769
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-(1,3-oxazolidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 110740009
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95758954
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
N-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110822076

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one (CID 9117209) is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CC[NH+](CC(=O)N2CCCC2)CC1.
What is the InChIKey of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is DMNCMPHEPVNCIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O2S/c21-16(6-5-15-4-3-13-23-15)20-11-9-18(10-12-20)14-17(22)19-7-1-2-8-19/h3-4,13H,1-2,5-12,14H2/p+1.
What are the key properties of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 336.48 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 9117209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).