1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone

C13H19BrN2OS — CID 97093544

IUPAC1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](NCc2ccc(Br)s2)[C@H](C)C1
InChIInChI=1S/C13H19BrN2OS/c1-9-8-16(10(2)17)6-5-12(9)15-7-11-3-4-13(14)18-11/h3-4,9,12,15H,5-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyNCHUVULLPAIYAU-BXKDBHETSA-N
MW331.28 g/mol
LogP2.86
Rot. Bonds3

About 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone

1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97093544) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97093544
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](NCc2ccc(Br)s2)[C@H](C)C1
InChIInChI=1S/C13H19BrN2OS/c1-9-8-16(10(2)17)6-5-12(9)15-7-11-3-4-13(14)18-11/h3-4,9,12,15H,5-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyNCHUVULLPAIYAU-BXKDBHETSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone (CID 97093544) is 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](NCc2ccc(Br)s2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is NCHUVULLPAIYAU-BXKDBHETSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-9-8-16(10(2)17)6-5-12(9)15-7-11-3-4-13(14)18-11/h3-4,9,12,15H,5-8H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 331.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97093544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).