5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C16H24BrN3O2S — CID 96508441

IUPAC5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESC[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)CN(C)C(=O)c1ccc(Br)s1
InChIInChI=1S/C16H24BrN3O2S/c1-11-9-18(2)8-7-12(11)20(4)15(21)10-19(3)16(22)13-5-6-14(17)23-13/h5-6,11-12H,7-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyZQNMPBDFERNXIM-NEPJUHHUSA-N
MW402.36 g/mol
LogP2.38
Rot. Bonds4

About 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 96508441) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID96508441
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC Name5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESC[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)CN(C)C(=O)c1ccc(Br)s1
InChIInChI=1S/C16H24BrN3O2S/c1-11-9-18(2)8-7-12(11)20(4)15(21)10-19(3)16(22)13-5-6-14(17)23-13/h5-6,11-12H,7-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyZQNMPBDFERNXIM-NEPJUHHUSA-N
XLogP2.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 60636372
1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353631
5-bromo-N-methyl-N-[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119450670
5-bromo-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 60725126
N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-N-methyl-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 100596520
5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 55841182
N-(1,3-dimethylpiperidin-4-yl)-2-(1-hydroxycyclohexyl)-N-methylacetamide
CID 111540189
4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 78942000
4,5-dibromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 78929380
5-bromo-N-[2-[ethyl(2-ethylbutyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55873207
5-bromo-N-methyl-N-(oxan-2-ylmethyl)thiophene-2-carboxamide
CID 61217701
5-bromo-N-methyl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]thiophene-2-carboxamide
CID 55892724

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 96508441) is 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is C[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)CN(C)C(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is ZQNMPBDFERNXIM-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-11-9-18(2)8-7-12(11)20(4)15(21)10-19(3)16(22)13-5-6-14(17)23-13/h5-6,11-12H,7-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 402.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 96508441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).