5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one

C12H17BrN2OS — CID 102836038

IUPAC5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one
SMILESCc1sc(CNC2CCC(=O)N(C)C2)cc1Br
InChIInChI=1S/C12H17BrN2OS/c1-8-11(13)5-10(17-8)6-14-9-3-4-12(16)15(2)7-9/h5,9,14H,3-4,6-7H2,1-2H3
InChIKeyJVIDFNAEICZDOU-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.53
Rot. Bonds3

About 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one

5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one (PubChem CID 102836038) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one
PubChem CID102836038
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one
SMILESCc1sc(CNC2CCC(=O)N(C)C2)cc1Br
InChIInChI=1S/C12H17BrN2OS/c1-8-11(13)5-10(17-8)6-14-9-3-4-12(16)15(2)7-9/h5,9,14H,3-4,6-7H2,1-2H3
InChIKeyJVIDFNAEICZDOU-UHFFFAOYSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one (CID 102836038) is 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one is Cc1sc(CNC2CCC(=O)N(C)C2)cc1Br.
What is the InChIKey of 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one?
The InChIKey is JVIDFNAEICZDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8-11(13)5-10(17-8)6-14-9-3-4-12(16)15(2)7-9/h5,9,14H,3-4,6-7H2,1-2H3.
What are the key properties of 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one?
5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one has a molecular weight of 317.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-methylpiperidin-2-one is sourced from PubChem (CID 102836038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).