2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide

C20H30BrN3O2S — CID 51967028

IUPAC2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H](C)N1CCCCC1
InChIInChI=1S/C20H30BrN3O2S/c1-15(24-11-6-3-7-12-24)14-22-20(26)18(10-13-27-2)23-19(25)16-8-4-5-9-17(16)21/h4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,18-/m1/s1
InChIKeyOQAGGBXKJQFERX-CRAIPNDOSA-N
MW456.45 g/mol
LogP3.29
Rot. Bonds9

About 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide

2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide (PubChem CID 51967028) has the molecular formula C20H30BrN3O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide
PubChem CID51967028
Molecular FormulaC20H30BrN3O2S
Molecular Weight456.45 g/mol
Exact Mass455.12
IUPAC Name2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H](C)N1CCCCC1
InChIInChI=1S/C20H30BrN3O2S/c1-15(24-11-6-3-7-12-24)14-22-20(26)18(10-13-27-2)23-19(25)16-8-4-5-9-17(16)21/h4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,18-/m1/s1
InChIKeyOQAGGBXKJQFERX-CRAIPNDOSA-N
XLogP3.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78857059
2-methoxy-N-[1-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55979629
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 47036181
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 46562958
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719
2-bromo-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952424
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide (CID 51967028) is 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H](C)N1CCCCC1.
What is the InChIKey of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide?
The InChIKey is OQAGGBXKJQFERX-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H30BrN3O2S/c1-15(24-11-6-3-7-12-24)14-22-20(26)18(10-13-27-2)23-19(25)16-8-4-5-9-17(16)21/h4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,18-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide?
2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide has a molecular weight of 456.45 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 51967028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).