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

C13H19BrN2OS — CID 119493881

IUPAC3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCCN(C(=O)CCc2cc(Br)cs2)C1
InChIInChI=1S/C13H19BrN2OS/c1-15-11-3-2-6-16(8-11)13(17)5-4-12-7-10(14)9-18-12/h7,9,11,15H,2-6,8H2,1H3
InChIKeyZRDMURCTEOKHIL-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.65
Rot. Bonds4

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

3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 119493881) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID119493881
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCCN(C(=O)CCc2cc(Br)cs2)C1
InChIInChI=1S/C13H19BrN2OS/c1-15-11-3-2-6-16(8-11)13(17)5-4-12-7-10(14)9-18-12/h7,9,11,15H,2-6,8H2,1H3
InChIKeyZRDMURCTEOKHIL-UHFFFAOYSA-N
XLogP2.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119413521
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one
CID 115277144
3-(4-chlorothiophen-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119397351
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride
CID 119520974
3-(2,4-dimethylphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488419
3-(2-chlorophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488394
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
5-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119488002
1-[3-(methylamino)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione;hydrochloride
CID 119493333
3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 111108432

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one (CID 119493881) is 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one is CNC1CCCN(C(=O)CCc2cc(Br)cs2)C1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is ZRDMURCTEOKHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-15-11-3-2-6-16(8-11)13(17)5-4-12-7-10(14)9-18-12/h7,9,11,15H,2-6,8H2,1H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 331.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119493881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).