methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate

C14H18N2O4S — CID 110346802

IUPACmethyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C14H18N2O4S/c1-20-14(19)16-8-6-15(7-9-16)13(18)5-4-11(17)12-3-2-10-21-12/h2-3,10H,4-9H2,1H3
InChIKeyMQSAUELWXSUQFL-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.62
Rot. Bonds4

About methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate

methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate (PubChem CID 110346802) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
PubChem CID110346802
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C14H18N2O4S/c1-20-14(19)16-8-6-15(7-9-16)13(18)5-4-11(17)12-3-2-10-21-12/h2-3,10H,4-9H2,1H3
InChIKeyMQSAUELWXSUQFL-UHFFFAOYSA-N
XLogP1.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346788
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
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
N-cyclohexyl-4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxamide
CID 110346795
N-methyl-N-[1-(4-oxo-4-thiophen-2-ylbutanoyl)piperidin-4-yl]methanesulfonamide
CID 51126384
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78788582
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 2088871
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119487436
1-thiophen-2-ylpentane-1,4-dione
CID 2741853

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate (CID 110346802) is methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)CCC(=O)c2cccs2)CC1.
What is the InChIKey of methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate?
The InChIKey is MQSAUELWXSUQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-14(19)16-8-6-15(7-9-16)13(18)5-4-11(17)12-3-2-10-21-12/h2-3,10H,4-9H2,1H3.
What are the key properties of methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate?
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 110346802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).