(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

C21H28Cl2N6OS — CID 22880694

IUPAC(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N6OS.2ClH/c1-28-19-11-10-17(27-21(29-2)24-25-26-27)13-16(19)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1
InChIKeyJUWDPUFDXXOCEJ-OINVMNEBSA-N
MW483.47 g/mol
LogP3.82
Rot. Bonds7

About (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 22880694) has the molecular formula C21H28Cl2N6OS and a molecular weight of 483.47 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID22880694
Molecular FormulaC21H28Cl2N6OS
Molecular Weight483.47 g/mol
Exact Mass482.14
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N6OS.2ClH/c1-28-19-11-10-17(27-21(29-2)24-25-26-27)13-16(19)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1
InChIKeyJUWDPUFDXXOCEJ-OINVMNEBSA-N
XLogP3.82
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 22880694) is (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is COc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is JUWDPUFDXXOCEJ-OINVMNEBSA-N. The full InChI is InChI=1S/C21H26N6OS.2ClH/c1-28-19-11-10-17(27-21(29-2)24-25-26-27)13-16(19)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 483.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 22880694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).