1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one

C15H23BrN2OS — CID 43747754

IUPAC1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(NCc2cc(Br)cs2)CC1
InChIInChI=1S/C15H23BrN2OS/c1-15(2,3)14(19)18-6-4-12(5-7-18)17-9-13-8-11(16)10-20-13/h8,10,12,17H,4-7,9H2,1-3H3
InChIKeyRPUYDAXCMHGCND-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.64
Rot. Bonds3

About 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 43747754) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID43747754
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC Name1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(NCc2cc(Br)cs2)CC1
InChIInChI=1S/C15H23BrN2OS/c1-15(2,3)14(19)18-6-4-12(5-7-18)17-9-13-8-11(16)10-20-13/h8,10,12,17H,4-7,9H2,1-3H3
InChIKeyRPUYDAXCMHGCND-UHFFFAOYSA-N
XLogP3.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 43434784
N-[(4-bromothiophen-2-yl)methyl]-1-tert-butylpiperidin-4-amine
CID 54866584
1-[4-[(5-ethylthiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 62346982
1-[4-[(3-aminothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 66387768
tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907
1-[(3S)-3-[(4-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 145484891
2,2-dimethyl-1-[4-(1H-pyrrol-2-ylmethylamino)piperidin-1-yl]propan-1-one
CID 62339410
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
N-[(4-bromothiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696389
1-[4-[(2-hydroxycyclopentyl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 111469282
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119625065
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 43747754) is 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(NCc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RPUYDAXCMHGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c1-15(2,3)14(19)18-6-4-12(5-7-18)17-9-13-8-11(16)10-20-13/h8,10,12,17H,4-7,9H2,1-3H3.
What are the key properties of 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 359.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 43747754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).