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

C21H27ClN2OS — CID 67584390

IUPAC(2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCSc1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-25-19-13-17-9-11-24-21(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+;/m0./s1
InChIKeyYTXOCUPZMXFWCM-VASSOYJASA-N
MW390.98 g/mol
LogP4.63
Rot. Bonds4

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

(2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67584390) has the molecular formula C21H27ClN2OS and a molecular weight of 390.98 g/mol. Its IUPAC name is (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67584390
Molecular FormulaC21H27ClN2OS
Molecular Weight390.98 g/mol
Exact Mass390.15
IUPAC Name(2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCSc1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-25-19-13-17-9-11-24-21(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+;/m0./s1
InChIKeyYTXOCUPZMXFWCM-VASSOYJASA-N
XLogP4.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.98
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67584390) is (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is CSc1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2.Cl.
What is the InChIKey of (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is YTXOCUPZMXFWCM-VASSOYJASA-N. The full InChI is InChI=1S/C21H26N2OS.ClH/c1-25-19-13-17-9-11-24-21(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+;/m0./s1.
What are the key properties of (2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(2S,3S)-3-[(5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride has a molecular weight of 390.98 g/mol, XLogP of 4.63, 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-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67584390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).