4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide

C18H24BrN3OS+2 — CID 8798377

IUPAC4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide
SMILESC[NH+]1CC[NH+]([C@H](CNC(=O)c2ccc(Br)cc2)c2cccs2)CC1
InChIInChI=1S/C18H22BrN3OS/c1-21-8-10-22(11-9-21)16(17-3-2-12-24-17)13-20-18(23)14-4-6-15(19)7-5-14/h2-7,12,16H,8-11,13H2,1H3,(H,20,23)/p+2/t16-/m1/s1
InChIKeyBHRPYISUCGRBJW-MRXNPFEDSA-P
MW410.38 g/mol
LogP0.39
Rot. Bonds5

About 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide

4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide (PubChem CID 8798377) has the molecular formula C18H24BrN3OS+2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide
PubChem CID8798377
Molecular FormulaC18H24BrN3OS+2
Molecular Weight410.38 g/mol
Exact Mass409.08
IUPAC Name4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide
SMILESC[NH+]1CC[NH+]([C@H](CNC(=O)c2ccc(Br)cc2)c2cccs2)CC1
InChIInChI=1S/C18H22BrN3OS/c1-21-8-10-22(11-9-21)16(17-3-2-12-24-17)13-20-18(23)14-4-6-15(19)7-5-14/h2-7,12,16H,8-11,13H2,1H3,(H,20,23)/p+2/t16-/m1/s1
InChIKeyBHRPYISUCGRBJW-MRXNPFEDSA-P
XLogP0.39
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide 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

4-bromo-N-(2-hydroxy-2-thiophen-2-ylethyl)benzamide
CID 90500059
3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
CID 8799365
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656960
3-(dimethylsulfamoyl)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
CID 8799362
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
4-[(4-tert-butylphenoxy)methyl]-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2510514
4-[(4-tert-butylphenoxy)methyl]-N-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2510520
4-bromo-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984970
3-(diethylsulfamoyl)-N-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2309067
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide?
The IUPAC name of 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide (CID 8798377) is 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide is C[NH+]1CC[NH+]([C@H](CNC(=O)c2ccc(Br)cc2)c2cccs2)CC1.
What is the InChIKey of 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide?
The InChIKey is BHRPYISUCGRBJW-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H22BrN3OS/c1-21-8-10-22(11-9-21)16(17-3-2-12-24-17)13-20-18(23)14-4-6-15(19)7-5-14/h2-7,12,16H,8-11,13H2,1H3,(H,20,23)/p+2/t16-/m1/s1.
What are the key properties of 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide?
4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide has a molecular weight of 410.38 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide is sourced from PubChem (CID 8798377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).