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

C22H29ClN2OS — CID 67584670

IUPAC(3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCSc1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.Cl
InChIInChI=1S/C22H28N2OS.ClH/c1-15-11-18-13-20(26-2)14-19(22(18)25-15)12-17-9-6-10-24(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21H,6,9-12,23H2,1-2H3;1H/t15-,17-,21?;/m0./s1
InChIKeyLXPNEOKBVVQHNK-QWDPJHHVSA-N
MW405.01 g/mol
LogP5.02
Rot. Bonds4

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

(3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67584670) has the molecular formula C22H29ClN2OS and a molecular weight of 405.01 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67584670
Molecular FormulaC22H29ClN2OS
Molecular Weight405.01 g/mol
Exact Mass404.17
IUPAC Name(3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCSc1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.Cl
InChIInChI=1S/C22H28N2OS.ClH/c1-15-11-18-13-20(26-2)14-19(22(18)25-15)12-17-9-6-10-24(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21H,6,9-12,23H2,1-2H3;1H/t15-,17-,21?;/m0./s1
InChIKeyLXPNEOKBVVQHNK-QWDPJHHVSA-N
XLogP5.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.01
LogP ≤ 55.02
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 (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67584670) is (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride.
What is the SMILES notation for (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride is CSc1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.Cl.
What is the InChIKey of (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is LXPNEOKBVVQHNK-QWDPJHHVSA-N. The full InChI is InChI=1S/C22H28N2OS.ClH/c1-15-11-18-13-20(26-2)14-19(22(18)25-15)12-17-9-6-10-24(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21H,6,9-12,23H2,1-2H3;1H/t15-,17-,21?;/m0./s1.
What are the key properties of (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride has a molecular weight of 405.01 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67584670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).