2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide

C19H23BrN4O2S — CID 55361627

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)C(c1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H23BrN4O2S/c1-21-19(26)22-18(25)17(14-5-3-2-4-6-14)24-11-9-23(10-12-24)13-15-7-8-16(20)27-15/h2-8,17H,9-13H2,1H3,(H2,21,22,25,26)
InChIKeyZZZMYHUEVYISRZ-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 55361627) has the molecular formula C19H23BrN4O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID55361627
Molecular FormulaC19H23BrN4O2S
Molecular Weight451.39 g/mol
Exact Mass450.07
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)C(c1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H23BrN4O2S/c1-21-19(26)22-18(25)17(14-5-3-2-4-6-14)24-11-9-23(10-12-24)13-15-7-8-16(20)27-15/h2-8,17H,9-13H2,1H3,(H2,21,22,25,26)
InChIKeyZZZMYHUEVYISRZ-UHFFFAOYSA-N
XLogP2.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 30643901
N-(methylcarbamoyl)-2-morpholin-4-yl-2-phenylacetamide
CID 17441773
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
(2S)-N-(ethylcarbamoyl)-2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 30152167
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 30721175
(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 35261539
4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide
CID 112818030
(2S)-N-(ethylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 9130513
N-(methylcarbamoyl)-2-(3-methylpiperidin-1-yl)-2-phenylacetamide
CID 51167810
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide (CID 55361627) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)C(c1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is ZZZMYHUEVYISRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2S/c1-21-19(26)22-18(25)17(14-5-3-2-4-6-14)24-11-9-23(10-12-24)13-15-7-8-16(20)27-15/h2-8,17H,9-13H2,1H3,(H2,21,22,25,26).
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 451.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 55361627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).