1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

C18H25N7O — CID 95869172

IUPAC1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc([C@@H]2CCCN(Cc3cccc4nonc34)C2)n1C
InChIInChI=1S/C18H25N7O/c1-23(2)12-16-19-20-18(24(16)3)14-7-5-9-25(11-14)10-13-6-4-8-15-17(13)22-26-21-15/h4,6,8,14H,5,7,9-12H2,1-3H3/t14-/m1/s1
InChIKeyYSINKVOTLUCMPW-CQSZACIVSA-N
MW355.45 g/mol
LogP1.79
Rot. Bonds5

About 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 95869172) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
PubChem CID95869172
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc([C@@H]2CCCN(Cc3cccc4nonc34)C2)n1C
InChIInChI=1S/C18H25N7O/c1-23(2)12-16-19-20-18(24(16)3)14-7-5-9-25(11-14)10-13-6-4-8-15-17(13)22-26-21-15/h4,6,8,14H,5,7,9-12H2,1-3H3/t14-/m1/s1
InChIKeyYSINKVOTLUCMPW-CQSZACIVSA-N
XLogP1.79
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 126437669
N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
CID 95882691
1-[5-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70718750
1-[5-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95893994
2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894833
2,1,3-benzoxadiazol-5-yl-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894834
2-[4-[[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methylpyrazol-1-yl]ethanol
CID 95861712
4-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 131934227
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
1-[5-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95868729
N,N-dimethyl-1-[4-methyl-5-[(3S)-1-pyridin-4-ylpiperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
CID 95867068
1-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 119068753

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (CID 95869172) is 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is CN(C)Cc1nnc([C@@H]2CCCN(Cc3cccc4nonc34)C2)n1C.
What is the InChIKey of 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is YSINKVOTLUCMPW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N7O/c1-23(2)12-16-19-20-18(24(16)3)14-7-5-9-25(11-14)10-13-6-4-8-15-17(13)22-26-21-15/h4,6,8,14H,5,7,9-12H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 355.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 95869172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).