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

C23H31ClN2OS — CID 67584681

IUPAC(2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCSc1cc(C[C@@H]2CCCN(N)[C@@H]2c2ccccc2)c2c(c1)CC(C)(C)O2.Cl
InChIInChI=1S/C23H30N2OS.ClH/c1-23(2)15-19-14-20(27-3)13-18(22(19)26-23)12-17-10-7-11-25(24)21(17)16-8-5-4-6-9-16;/h4-6,8-9,13-14,17,21H,7,10-12,15,24H2,1-3H3;1H/t17-,21+;/m0./s1
InChIKeyZFYOKAYXYUWFSO-CQVJSGDESA-N
MW419.03 g/mol
LogP5.41
Rot. Bonds4

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

(2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67584681) has the molecular formula C23H31ClN2OS and a molecular weight of 419.03 g/mol. Its IUPAC name is (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67584681
Molecular FormulaC23H31ClN2OS
Molecular Weight419.03 g/mol
Exact Mass418.18
IUPAC Name(2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCSc1cc(C[C@@H]2CCCN(N)[C@@H]2c2ccccc2)c2c(c1)CC(C)(C)O2.Cl
InChIInChI=1S/C23H30N2OS.ClH/c1-23(2)15-19-14-20(27-3)13-18(22(19)26-23)12-17-10-7-11-25(24)21(17)16-8-5-4-6-9-16;/h4-6,8-9,13-14,17,21H,7,10-12,15,24H2,1-3H3;1H/t17-,21+;/m0./s1
InChIKeyZFYOKAYXYUWFSO-CQVJSGDESA-N
XLogP5.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.03
LogP ≤ 55.41
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-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67584681) is (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is CSc1cc(C[C@@H]2CCCN(N)[C@@H]2c2ccccc2)c2c(c1)CC(C)(C)O2.Cl.
What is the InChIKey of (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is ZFYOKAYXYUWFSO-CQVJSGDESA-N. The full InChI is InChI=1S/C23H30N2OS.ClH/c1-23(2)15-19-14-20(27-3)13-18(22(19)26-23)12-17-10-7-11-25(24)21(17)16-8-5-4-6-9-16;/h4-6,8-9,13-14,17,21H,7,10-12,15,24H2,1-3H3;1H/t17-,21+;/m0./s1.
What are the key properties of (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride has a molecular weight of 419.03 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67584681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).