(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one

C16H24N2O2S — CID 61177928

IUPAC(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2S/c1-21-12-9-15(17)16(19)18-10-7-14(8-11-18)20-13-5-3-2-4-6-13/h2-6,14-15H,7-12,17H2,1H3/t15-/m0/s1
InChIKeyQOWPCACYNAEPQH-HNNXBMFYSA-N
MW308.45 g/mol
LogP2.14
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one (PubChem CID 61177928) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
PubChem CID61177928
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2S/c1-21-12-9-15(17)16(19)18-10-7-14(8-11-18)20-13-5-3-2-4-6-13/h2-6,14-15H,7-12,17H2,1H3/t15-/m0/s1
InChIKeyQOWPCACYNAEPQH-HNNXBMFYSA-N
XLogP2.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2R)-2-amino-3-methyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 79013212
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
2-amino-1-(4-phenoxypiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 119290335
(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
(2S)-2-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119292093
(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
CID 95860958
3-amino-2-methoxy-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 106111809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one (CID 61177928) is (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one is CSCC[C@H](N)C(=O)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one?
The InChIKey is QOWPCACYNAEPQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-21-12-9-15(17)16(19)18-10-7-14(8-11-18)20-13-5-3-2-4-6-13/h2-6,14-15H,7-12,17H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one has a molecular weight of 308.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 61177928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).