2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

C15H23BrN2OS — CID 78793185

IUPAC2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)N(C)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H23BrN2OS/c1-11-6-8-18(9-7-11)15(19)12(2)17(3)10-13-4-5-14(16)20-13/h4-5,11-12H,6-10H2,1-3H3
InChIKeyLIJKYIJYIWFINR-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.59
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 78793185) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID78793185
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)N(C)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H23BrN2OS/c1-11-6-8-18(9-7-11)15(19)12(2)17(3)10-13-4-5-14(16)20-13/h4-5,11-12H,6-10H2,1-3H3
InChIKeyLIJKYIJYIWFINR-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]imidazolidin-2-one
CID 8971871
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
1-[(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoyl]piperidine-4-carboxamide
CID 95568313
2-[(3-methoxyphenyl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 78787759
N'-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110921015
1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 78896334
2-[(5-bromothiophen-2-yl)methyl-methylamino]propan-1-ol
CID 115736745
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
2-(5-bromothiophen-2-yl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 111470100
4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 55412810
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(4-chlorophenyl)propanamide
CID 9298947
4-[2-(5-bromothiophen-2-yl)ethylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 103912761

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 78793185) is 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)C(C)N(C)Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is LIJKYIJYIWFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c1-11-6-8-18(9-7-11)15(19)12(2)17(3)10-13-4-5-14(16)20-13/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 359.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 78793185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).