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

C21H26N6OS — CID 22880695

IUPAC(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26N6OS/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/t18-,20-/m0/s1
InChIKeyZOXDXWYYGMUJSO-ICSRJNTNSA-N
MW410.55 g/mol
LogP2.98
Rot. Bonds7

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

(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 22880695) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID22880695
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26N6OS/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/t18-,20-/m0/s1
InChIKeyZOXDXWYYGMUJSO-ICSRJNTNSA-N
XLogP2.98
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 22106584
N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 23203376
N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22106506
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 3025910
2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22106519
(2R,3R)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22880685
(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 67615665
N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-amine
CID 22106569
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine
CID 21461222
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 22106536
(2R,3R)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 22880725
(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 67617499

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?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 22880695) is (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is ZOXDXWYYGMUJSO-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26N6OS/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/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?
(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 410.55 g/mol, XLogP of 2.98, 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 is sourced from PubChem (CID 22880695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).