[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone

C13H19BrN2OS — CID 125134854

IUPAC[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@H]2[C@H](C)N)c(Br)s1
InChIInChI=1S/C13H19BrN2OS/c1-8-7-10(12(14)18-8)13(17)16-6-4-3-5-11(16)9(2)15/h7,9,11H,3-6,15H2,1-2H3/t9-,11-/m0/s1
InChIKeyVKMUSUVECDZJML-ONGXEEELSA-N
MW331.28 g/mol
LogP3.16
Rot. Bonds2

About [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone (PubChem CID 125134854) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone
PubChem CID125134854
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@H]2[C@H](C)N)c(Br)s1
InChIInChI=1S/C13H19BrN2OS/c1-8-7-10(12(14)18-8)13(17)16-6-4-3-5-11(16)9(2)15/h7,9,11H,3-6,15H2,1-2H3/t9-,11-/m0/s1
InChIKeyVKMUSUVECDZJML-ONGXEEELSA-N
XLogP3.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone with MolForge

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 55169920
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 63255328
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-methylphenyl)methanone;hydrochloride
CID 119435193
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 124516853
[2-(1-aminoethyl)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119436502
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119435814
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
[2-(1-aminoethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 63254989
[2-(1-aminoethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671402
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 119436569
[2-(1-aminoethyl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 55168583

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone?
The IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone (CID 125134854) is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone?
The canonical SMILES for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CCCC[C@H]2[C@H](C)N)c(Br)s1.
What is the InChIKey of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone?
The InChIKey is VKMUSUVECDZJML-ONGXEEELSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-8-7-10(12(14)18-8)13(17)16-6-4-3-5-11(16)9(2)15/h7,9,11H,3-6,15H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone?
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 125134854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).