[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone

C13H20N2OS — CID 97161048

IUPAC[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CCC[C@@H]([C@H](C)N)C1
InChIInChI=1S/C13H20N2OS/c1-9-7-17-8-12(9)13(16)15-5-3-4-11(6-15)10(2)14/h7-8,10-11H,3-6,14H2,1-2H3/t10-,11+/m0/s1
InChIKeyIPACFQKNBFNUHT-WDEREUQCSA-N
MW252.38 g/mol
LogP2.26
Rot. Bonds2

About [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone (PubChem CID 97161048) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
PubChem CID97161048
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CCC[C@@H]([C@H](C)N)C1
InChIInChI=1S/C13H20N2OS/c1-9-7-17-8-12(9)13(16)15-5-3-4-11(6-15)10(2)14/h7-8,10-11H,3-6,14H2,1-2H3/t10-,11+/m0/s1
InChIKeyIPACFQKNBFNUHT-WDEREUQCSA-N
XLogP2.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[3-(1-aminoethyl)piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 65216121
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 124516853
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
CID 124591955
[3-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 119594584
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-N-cyclopropyl-4-methylbenzenesulfonamide
CID 119594513

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
The IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone (CID 97161048) is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
The canonical SMILES for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone is Cc1cscc1C(=O)N1CCC[C@@H]([C@H](C)N)C1.
What is the InChIKey of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
The InChIKey is IPACFQKNBFNUHT-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9-7-17-8-12(9)13(16)15-5-3-4-11(6-15)10(2)14/h7-8,10-11H,3-6,14H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone has a molecular weight of 252.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone is sourced from PubChem (CID 97161048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).