(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone

C13H19BrN2OS — CID 79987355

IUPAC(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)c(Br)s2)CC1C
InChIInChI=1S/C13H19BrN2OS/c1-4-15-5-6-16(8-10(15)3)13(17)11-7-9(2)12(14)18-11/h7,10H,4-6,8H2,1-3H3
InChIKeyCMKCZEBWFTXING-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.99
Rot. Bonds2

About (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone

(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone (PubChem CID 79987355) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
PubChem CID79987355
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)c(Br)s2)CC1C
InChIInChI=1S/C13H19BrN2OS/c1-4-15-5-6-16(8-10(15)3)13(17)11-7-9(2)12(14)18-11/h7,10H,4-6,8H2,1-3H3
InChIKeyCMKCZEBWFTXING-UHFFFAOYSA-N
XLogP2.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethyl-3-methylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 63614567
1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 79954864
(5-bromo-4-methylthiophen-2-yl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 79964467
(2,4-dibromophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 113345359
(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 79996780
methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 79964024
(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55216223
(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55217552
(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79964714
[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79997411
(4-ethyl-3-methylpiperazin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103846837
4-(5-bromo-4-methylthiophene-2-carbonyl)morpholine-2-carbonitrile
CID 79965069

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone (CID 79987355) is (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(C)c(Br)s2)CC1C.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The InChIKey is CMKCZEBWFTXING-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-4-15-5-6-16(8-10(15)3)13(17)11-7-9(2)12(14)18-11/h7,10H,4-6,8H2,1-3H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 79987355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).