(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one

C15H22N2OS — CID 124594002

IUPAC(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
SMILESC[C@H](CSc1ccccc1)C(=O)N1CCC[C@H](N)C1
InChIInChI=1S/C15H22N2OS/c1-12(11-19-14-7-3-2-4-8-14)15(18)17-9-5-6-13(16)10-17/h2-4,7-8,12-13H,5-6,9-11,16H2,1H3/t12-,13+/m1/s1
InChIKeySVECSNOZUNUJJF-OLZOCXBDSA-N
MW278.42 g/mol
LogP2.36
Rot. Bonds4

About (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one

(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one (PubChem CID 124594002) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
PubChem CID124594002
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
SMILESC[C@H](CSc1ccccc1)C(=O)N1CCC[C@H](N)C1
InChIInChI=1S/C15H22N2OS/c1-12(11-19-14-7-3-2-4-8-14)15(18)17-9-5-6-13(16)10-17/h2-4,7-8,12-13H,5-6,9-11,16H2,1H3/t12-,13+/m1/s1
InChIKeySVECSNOZUNUJJF-OLZOCXBDSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119410247
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119593716
1-(3-aminopiperidin-1-yl)-2-benzyl-3-methylbutan-1-one;hydrochloride
CID 119378254
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-2-ethoxy-2-phenylethanone
CID 124593206
3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide
CID 86935365
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
1-(3-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119380726
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119410118
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one (CID 124594002) is (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one is C[C@H](CSc1ccccc1)C(=O)N1CCC[C@H](N)C1.
What is the InChIKey of (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one?
The InChIKey is SVECSNOZUNUJJF-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12(11-19-14-7-3-2-4-8-14)15(18)17-9-5-6-13(16)10-17/h2-4,7-8,12-13H,5-6,9-11,16H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one?
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one has a molecular weight of 278.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 124594002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).