2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone

C16H24N3O2S+ — CID 9117201

IUPAC2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C16H23N3O2S/c1-13-4-5-14(22-13)16(21)19-10-8-17(9-11-19)12-15(20)18-6-2-3-7-18/h4-5H,2-3,6-12H2,1H3/p+1
InChIKeyMMFJCYKDDVWSNQ-UHFFFAOYSA-O
MW322.45 g/mol
LogP0.02
Rot. Bonds3

About 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 9117201) has the molecular formula C16H24N3O2S+ and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID9117201
Molecular FormulaC16H24N3O2S+
Molecular Weight322.45 g/mol
Exact Mass322.16
IUPAC Name2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C16H23N3O2S/c1-13-4-5-14(22-13)16(21)19-10-8-17(9-11-19)12-15(20)18-6-2-3-7-18/h4-5H,2-3,6-12H2,1H3/p+1
InChIKeyMMFJCYKDDVWSNQ-UHFFFAOYSA-O
XLogP0.02
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione
CID 9117256
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
CID 60551588
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
CID 6989243
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732
4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 120549555
[4-(methylamino)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 119561429
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120847972

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone (CID 9117201) is 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)s1.
What is the InChIKey of 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is MMFJCYKDDVWSNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O2S/c1-13-4-5-14(22-13)16(21)19-10-8-17(9-11-19)12-15(20)18-6-2-3-7-18/h4-5H,2-3,6-12H2,1H3/p+1.
What are the key properties of 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 322.45 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9117201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).