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

C21H26N6O3S — CID 22106506

IUPACN-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C21H26N6O3S/c1-30-19-11-10-17(27-21(24-25-26-27)31(2,28)29)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
InChIKeyLHCAJNSBYDLUII-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.66
Rot. Bonds7

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

N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 22106506) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound NameN-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID22106506
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C21H26N6O3S/c1-30-19-11-10-17(27-21(24-25-26-27)31(2,28)29)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
InChIKeyLHCAJNSBYDLUII-UHFFFAOYSA-N
XLogP1.66
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 22106584
(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22880695
N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 23203376
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 3025910
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
2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22106519
(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 67615665
(2R,3R)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22880685

Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 22106506) is N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1.
What is the InChIKey of N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is LHCAJNSBYDLUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-30-19-11-10-17(27-21(24-25-26-27)31(2,28)29)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.
What are the key properties of N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 442.55 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 22106506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).