(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

C21H27ClN2O2S — CID 67586200

IUPAC(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCS(=O)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-26(24)19-13-17-9-11-25-21(17)18(14-19)12-16-8-5-10-23(22)20(16)15-6-3-2-4-7-15;/h2-4,6-7,13-14,16,20H,5,8-12,22H2,1H3;1H/t16-,20+,26?;/m0./s1
InChIKeyAQGBGJAJBCRJFH-LCAYLKTKSA-N
MW406.98 g/mol
LogP3.65
Rot. Bonds4

About (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67586200) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67586200
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCS(=O)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-26(24)19-13-17-9-11-25-21(17)18(14-19)12-16-8-5-10-23(22)20(16)15-6-3-2-4-7-15;/h2-4,6-7,13-14,16,20H,5,8-12,22H2,1H3;1H/t16-,20+,26?;/m0./s1
InChIKeyAQGBGJAJBCRJFH-LCAYLKTKSA-N
XLogP3.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67586200) is (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is CS(=O)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2.Cl.
What is the InChIKey of (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is AQGBGJAJBCRJFH-LCAYLKTKSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-26(24)19-13-17-9-11-25-21(17)18(14-19)12-16-8-5-10-23(22)20(16)15-6-3-2-4-7-15;/h2-4,6-7,13-14,16,20H,5,8-12,22H2,1H3;1H/t16-,20+,26?;/m0./s1.
What are the key properties of (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67586200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).