1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone

C14H21BrN2OS — CID 63236769

IUPAC1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone
SMILESCN1CCC(CN(C)CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C14H21BrN2OS/c1-16-6-3-11(4-7-16)9-17(2)10-13(18)14-12(15)5-8-19-14/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyFDSWLSYIWHQXSU-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.97
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone

1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone (PubChem CID 63236769) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone
PubChem CID63236769
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone
SMILESCN1CCC(CN(C)CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C14H21BrN2OS/c1-16-6-3-11(4-7-16)9-17(2)10-13(18)14-12(15)5-8-19-14/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyFDSWLSYIWHQXSU-UHFFFAOYSA-N
XLogP2.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone (CID 63236769) is 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone is CN1CCC(CN(C)CC(=O)c2sccc2Br)CC1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone?
The InChIKey is FDSWLSYIWHQXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-16-6-3-11(4-7-16)9-17(2)10-13(18)14-12(15)5-8-19-14/h5,8,11H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone?
1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone has a molecular weight of 345.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone is sourced from PubChem (CID 63236769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).