4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide

C21H26BrN3O2S — CID 112768607

IUPAC4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide
SMILESCC1CCN(C(CNC(=O)CNC(=O)c2ccc(Br)cc2)c2cccs2)CC1
InChIInChI=1S/C21H26BrN3O2S/c1-15-8-10-25(11-9-15)18(19-3-2-12-28-19)13-23-20(26)14-24-21(27)16-4-6-17(22)7-5-16/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyDDBVXZPPUWWLSX-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.83
Rot. Bonds7

About 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide

4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide (PubChem CID 112768607) has the molecular formula C21H26BrN3O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide
PubChem CID112768607
Molecular FormulaC21H26BrN3O2S
Molecular Weight464.43 g/mol
Exact Mass463.09
IUPAC Name4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide
SMILESCC1CCN(C(CNC(=O)CNC(=O)c2ccc(Br)cc2)c2cccs2)CC1
InChIInChI=1S/C21H26BrN3O2S/c1-15-8-10-25(11-9-15)18(19-3-2-12-28-19)13-23-20(26)14-24-21(27)16-4-6-17(22)7-5-16/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyDDBVXZPPUWWLSX-UHFFFAOYSA-N
XLogP3.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
2-(4-bromophenoxy)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide;hydrochloride
CID 146052459
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
4-methoxy-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35577491
N-[4-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 46522585
N-[2-[[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 38705329
3-bromo-N-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]benzamide
CID 55378248
N-[(2R)-4-[[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutan-2-yl]benzamide
CID 30524266
2,3-dimethyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]quinoxaline-6-carboxamide
CID 42922665
4-bromo-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984970
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide
CID 119830777
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 119830765

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide (CID 112768607) is 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide is CC1CCN(C(CNC(=O)CNC(=O)c2ccc(Br)cc2)c2cccs2)CC1.
What is the InChIKey of 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is DDBVXZPPUWWLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2S/c1-15-8-10-25(11-9-15)18(19-3-2-12-28-19)13-23-20(26)14-24-21(27)16-4-6-17(22)7-5-16/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide?
4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 464.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 112768607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).