2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide

C20H26BrN3OS — CID 42883828

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1C(C)NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C20H26BrN3OS/c1-15-5-3-4-6-18(15)16(2)22-20(25)14-24-11-9-23(10-12-24)13-17-7-8-19(21)26-17/h3-8,16H,9-14H2,1-2H3,(H,22,25)
InChIKeyPGAASDMXSXCOKH-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide (PubChem CID 42883828) has the molecular formula C20H26BrN3OS and a molecular weight of 436.42 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide
PubChem CID42883828
Molecular FormulaC20H26BrN3OS
Molecular Weight436.42 g/mol
Exact Mass435.10
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1C(C)NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C20H26BrN3OS/c1-15-5-3-4-6-18(15)16(2)22-20(25)14-24-11-9-23(10-12-24)13-17-7-8-19(21)26-17/h3-8,16H,9-14H2,1-2H3,(H,22,25)
InChIKeyPGAASDMXSXCOKH-UHFFFAOYSA-N
XLogP3.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-bromothiophen-2-yl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 44456383
(2S)-2-(5-bromothiophen-2-yl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 44456424
Thiaindanone, 12
CID 57340817
2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
N~2~-[(5-bromothien-2-yl)sulfonyl]-N~1~-1,2,3,4-tetrahydronaphthalen-1-ylglycinamide
CID 4983328
N-(1-benzylpiperidin-4-yl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 15999948
N~2~-[(5-bromothien-2-yl)sulfonyl]-N~2~-methyl-N~1~-(1-phenylethyl)glycinamide
CID 22430639
2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 71738783
Thiaindanone, 15
CID 57340820
(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
CID 24979387
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 9551603
N-(1-(4-benzylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)pivalamide
CID 16195015

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide (CID 42883828) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide is Cc1ccccc1C(C)NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide?
The InChIKey is PGAASDMXSXCOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3OS/c1-15-5-3-4-6-18(15)16(2)22-20(25)14-24-11-9-23(10-12-24)13-17-7-8-19(21)26-17/h3-8,16H,9-14H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide has a molecular weight of 436.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 42883828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).