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

C17H26Cl2N2O2S — CID 119321787

IUPAC(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H25ClN2O2S.ClH/c1-23-11-8-15(19)17(22)20-9-6-13(7-10-20)16(21)12-2-4-14(18)5-3-12;/h2-5,13,15-16,21H,6-11,19H2,1H3;1H/t15-,16?;/m0./s1
InChIKeyVXVDJHJRWGHRKL-VPVGQWTESA-N
MW393.38 g/mol
LogP3.11
Rot. Bonds6

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

(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 119321787) has the molecular formula C17H26Cl2N2O2S and a molecular weight of 393.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID119321787
Molecular FormulaC17H26Cl2N2O2S
Molecular Weight393.38 g/mol
Exact Mass392.11
IUPAC Name(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H25ClN2O2S.ClH/c1-23-11-8-15(19)17(22)20-9-6-13(7-10-20)16(21)12-2-4-14(18)5-3-12;/h2-5,13,15-16,21H,6-11,19H2,1H3;1H/t15-,16?;/m0./s1
InChIKeyVXVDJHJRWGHRKL-VPVGQWTESA-N
XLogP3.11
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119321789
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
CID 111112283
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 110909523
(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-methylpentan-1-one
CID 110909501
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 119879988
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (CID 119321787) is (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is VXVDJHJRWGHRKL-VPVGQWTESA-N. The full InChI is InChI=1S/C17H25ClN2O2S.ClH/c1-23-11-8-15(19)17(22)20-9-6-13(7-10-20)16(21)12-2-4-14(18)5-3-12;/h2-5,13,15-16,21H,6-11,19H2,1H3;1H/t15-,16?;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 393.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119321787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).