N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine

C21H25N5OS — CID 137337235

IUPACN-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine
SMILESCN(Cc1ccccc1)C1CCN(c2nnc(CSc3ccncc3)o2)CC1
InChIInChI=1S/C21H25N5OS/c1-25(15-17-5-3-2-4-6-17)18-9-13-26(14-10-18)21-24-23-20(27-21)16-28-19-7-11-22-12-8-19/h2-8,11-12,18H,9-10,13-16H2,1H3
InChIKeyXKALDEFVPOEPTR-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.86
Rot. Bonds7

About N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine

N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine (PubChem CID 137337235) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine
PubChem CID137337235
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine
SMILESCN(Cc1ccccc1)C1CCN(c2nnc(CSc3ccncc3)o2)CC1
InChIInChI=1S/C21H25N5OS/c1-25(15-17-5-3-2-4-6-17)18-9-13-26(14-10-18)21-24-23-20(27-21)16-28-19-7-11-22-12-8-19/h2-8,11-12,18H,9-10,13-16H2,1H3
InChIKeyXKALDEFVPOEPTR-UHFFFAOYSA-N
XLogP3.86
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine?
The IUPAC name of N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine (CID 137337235) is N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine.
What is the SMILES notation for N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine?
The canonical SMILES for N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine is CN(Cc1ccccc1)C1CCN(c2nnc(CSc3ccncc3)o2)CC1.
What is the InChIKey of N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine?
The InChIKey is XKALDEFVPOEPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-25(15-17-5-3-2-4-6-17)18-9-13-26(14-10-18)21-24-23-20(27-21)16-28-19-7-11-22-12-8-19/h2-8,11-12,18H,9-10,13-16H2,1H3.
What are the key properties of N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine?
N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine has a molecular weight of 395.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[5-(pyridin-4-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-amine is sourced from PubChem (CID 137337235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).