(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

C16H24Cl2N2O2S — CID 91647253

IUPAC(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(Oc2ccccc2Cl)CC1.Cl
InChIInChI=1S/C16H23ClN2O2S.ClH/c1-22-11-8-14(18)16(20)19-9-6-12(7-10-19)21-15-5-3-2-4-13(15)17;/h2-5,12,14H,6-11,18H2,1H3;1H/t14-;/m0./s1
InChIKeyQKBMAZKZWFJUMB-UQKRIMTDSA-N
MW379.35 g/mol
LogP3.21
Rot. Bonds6

About (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 91647253) has the molecular formula C16H24Cl2N2O2S and a molecular weight of 379.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID91647253
Molecular FormulaC16H24Cl2N2O2S
Molecular Weight379.35 g/mol
Exact Mass378.09
IUPAC Name(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(Oc2ccccc2Cl)CC1.Cl
InChIInChI=1S/C16H23ClN2O2S.ClH/c1-22-11-8-14(18)16(20)19-9-6-12(7-10-19)21-15-5-3-2-4-13(15)17;/h2-5,12,14H,6-11,18H2,1H3;1H/t14-;/m0./s1
InChIKeyQKBMAZKZWFJUMB-UQKRIMTDSA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one
CID 97261184
(2S)-2-amino-1-[(3S)-3-(2-chlorophenoxy)pyrrolidin-1-yl]propan-1-one
CID 124593505
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 84588633
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 70718116
(2S)-1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 95861244
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119321787
2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoacetamide
CID 66875568
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (CID 91647253) is (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCC(Oc2ccccc2Cl)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is QKBMAZKZWFJUMB-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H23ClN2O2S.ClH/c1-22-11-8-14(18)16(20)19-9-6-12(7-10-19)21-15-5-3-2-4-13(15)17;/h2-5,12,14H,6-11,18H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 379.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 91647253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).