1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

C12H17ClN2O2S — CID 119400033

IUPAC1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCNCC1)c1cccs1
InChIInChI=1S/C12H16N2O2S.ClH/c15-10(11-2-1-9-17-11)3-4-12(16)14-7-5-13-6-8-14;/h1-2,9,13H,3-8H2;1H
InChIKeyMRLQYILDGGTXAJ-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.56
Rot. Bonds4

About 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (PubChem CID 119400033) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
PubChem CID119400033
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCNCC1)c1cccs1
InChIInChI=1S/C12H16N2O2S.ClH/c15-10(11-2-1-9-17-11)3-4-12(16)14-7-5-13-6-8-14;/h1-2,9,13H,3-8H2;1H
InChIKeyMRLQYILDGGTXAJ-UHFFFAOYSA-N
XLogP1.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346797
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46570598
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016
N-methyl-N-[1-(4-oxo-4-thiophen-2-ylbutanoyl)piperidin-4-yl]methanesulfonamide
CID 51126384
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119661499
1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
CID 43003200
N-cyclohexyl-4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxamide
CID 110346795

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (CID 119400033) is 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is Cl.O=C(CCC(=O)N1CCNCC1)c1cccs1.
What is the InChIKey of 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The InChIKey is MRLQYILDGGTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S.ClH/c15-10(11-2-1-9-17-11)3-4-12(16)14-7-5-13-6-8-14;/h1-2,9,13H,3-8H2;1H.
What are the key properties of 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride has a molecular weight of 288.80 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119400033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).