methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate

C12H15BrN2O3S — CID 79964024

IUPACmethyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-8-7-9(19-10(8)13)11(16)14-3-5-15(6-4-14)12(17)18-2/h7H,3-6H2,1-2H3
InChIKeyLVFSAUXNOXQZJI-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.34
Rot. Bonds1

About methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate

methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 79964024) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID79964024
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Namemethyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-8-7-9(19-10(8)13)11(16)14-3-5-15(6-4-14)12(17)18-2/h7H,3-6H2,1-2H3
InChIKeyLVFSAUXNOXQZJI-UHFFFAOYSA-N
XLogP2.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 79954864
(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79964714
3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79986679
(5-bromo-4-methylthiophen-2-yl)-(3,3-dimethylazetidin-1-yl)methanone
CID 130702895
(5-bromo-4-methylthiophen-2-yl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 79964467
[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79997411
(5-bromo-4-methylthiophen-2-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102743989
(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79987355
(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
CID 79987284
methyl 4-(2,4,6-trimethylbenzoyl)piperazine-1-carboxylate
CID 110803264
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
CID 103908088
(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
CID 79917874

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate (CID 79964024) is methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cc(C)c(Br)s2)CC1.
What is the InChIKey of methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is LVFSAUXNOXQZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-8-7-9(19-10(8)13)11(16)14-3-5-15(6-4-14)12(17)18-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 347.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 79964024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).