2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide

C12H18BrN3OS — CID 115380130

IUPAC2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(NCc2sccc2Br)CC1
InChIInChI=1S/C12H18BrN3OS/c13-10-3-6-18-11(10)7-15-9-1-4-16(5-2-9)8-12(14)17/h3,6,9,15H,1-2,4-5,7-8H2,(H2,14,17)
InChIKeyLJEIHJXMJPTGEO-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.55
Rot. Bonds5

About 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide

2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide (PubChem CID 115380130) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
PubChem CID115380130
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(NCc2sccc2Br)CC1
InChIInChI=1S/C12H18BrN3OS/c13-10-3-6-18-11(10)7-15-9-1-4-16(5-2-9)8-12(14)17/h3,6,9,15H,1-2,4-5,7-8H2,(H2,14,17)
InChIKeyLJEIHJXMJPTGEO-UHFFFAOYSA-N
XLogP1.55
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide (CID 115380130) is 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide is NC(=O)CN1CCC(NCc2sccc2Br)CC1.
What is the InChIKey of 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
The InChIKey is LJEIHJXMJPTGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c13-10-3-6-18-11(10)7-15-9-1-4-16(5-2-9)8-12(14)17/h3,6,9,15H,1-2,4-5,7-8H2,(H2,14,17).
What are the key properties of 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide has a molecular weight of 332.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromothiophen-2-yl)methylamino]piperidin-1-yl]acetamide is sourced from PubChem (CID 115380130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).