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

C22H29ClN2OS — CID 67584674

IUPAC(2S,3S)-3-[(2-methyl-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)OC(C)C2.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-DUMIYCEHSA-N
MW405.01 g/mol
LogP5.02
Rot. Bonds4

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

(2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67584674) has the molecular formula C22H29ClN2OS and a molecular weight of 405.01 g/mol. Its IUPAC name is (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67584674
Molecular FormulaC22H29ClN2OS
Molecular Weight405.01 g/mol
Exact Mass404.17
IUPAC Name(2S,3S)-3-[(2-methyl-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)OC(C)C2.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-DUMIYCEHSA-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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Related Compounds

CID 44213640
CID 44213640
CID 44213641
CID 44213641
CID 19696664
CID 19696664
CID 21308525
CID 21308525
CID 67584636
CID 67584636
CID 67585573
CID 67585573
CID 67619331
CID 67619331
CID 70200344
CID 70200344
CID 70202458
CID 70202458
CID 44213638
CID 44213638
CID 19696665
CID 19696665
CID 21308526
CID 21308526

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67584674) is (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[(2-methyl-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)OC(C)C2.Cl.
What is the InChIKey of (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is LXPNEOKBVVQHNK-DUMIYCEHSA-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 (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(2S,3S)-3-[(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 (2S,3S)-3-[(2-methyl-5-methylsulfanyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67584674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).