1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione

C19H28N3O3S+ — CID 9117256

IUPAC1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C19H27N3O3S/c1-15-4-6-17(26-15)16(23)5-7-18(24)22-12-10-20(11-13-22)14-19(25)21-8-2-3-9-21/h4,6H,2-3,5,7-14H2,1H3/p+1
InChIKeyORRUOCWXMXRFIN-UHFFFAOYSA-O
MW378.52 g/mol
LogP0.37
Rot. Bonds6

About 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione

1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione (PubChem CID 9117256) has the molecular formula C19H28N3O3S+ and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione
PubChem CID9117256
Molecular FormulaC19H28N3O3S+
Molecular Weight378.52 g/mol
Exact Mass378.18
IUPAC Name1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C19H27N3O3S/c1-15-4-6-17(26-15)16(23)5-7-18(24)22-12-10-20(11-13-22)14-19(25)21-8-2-3-9-21/h4,6H,2-3,5,7-14H2,1H3/p+1
InChIKeyORRUOCWXMXRFIN-UHFFFAOYSA-O
XLogP0.37
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 9117201
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191
1-[4-(furan-3-carbonyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 32532204
1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55601572
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367799
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 78782624
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione (CID 9117256) is 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione?
The InChIKey is ORRUOCWXMXRFIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O3S/c1-15-4-6-17(26-15)16(23)5-7-18(24)22-12-10-20(11-13-22)14-19(25)21-8-2-3-9-21/h4,6H,2-3,5,7-14H2,1H3/p+1.
What are the key properties of 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione?
1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione has a molecular weight of 378.52 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione is sourced from PubChem (CID 9117256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).