N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

C25H22N2O2S2 — CID 46477730

IUPACN-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCc1cccc(OCc2ccccn2)c1)c1ccccc1SCc1cccs1
InChIInChI=1S/C25H22N2O2S2/c28-25(23-11-1-2-12-24(23)31-18-22-10-6-14-30-22)27-16-19-7-5-9-21(15-19)29-17-20-8-3-4-13-26-20/h1-15H,16-18H2,(H,27,28)
InChIKeyAAVMYIZIVWPBKG-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.94
Rot. Bonds9

About N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (PubChem CID 46477730) has the molecular formula C25H22N2O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
PubChem CID46477730
Molecular FormulaC25H22N2O2S2
Molecular Weight446.60 g/mol
Exact Mass446.11
IUPAC NameN-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCc1cccc(OCc2ccccn2)c1)c1ccccc1SCc1cccs1
InChIInChI=1S/C25H22N2O2S2/c28-25(23-11-1-2-12-24(23)31-18-22-10-6-14-30-22)27-16-19-7-5-9-21(15-19)29-17-20-8-3-4-13-26-20/h1-15H,16-18H2,(H,27,28)
InChIKeyAAVMYIZIVWPBKG-UHFFFAOYSA-N
XLogP5.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (CID 46477730) is N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is O=C(NCc1cccc(OCc2ccccn2)c1)c1ccccc1SCc1cccs1.
What is the InChIKey of N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The InChIKey is AAVMYIZIVWPBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S2/c28-25(23-11-1-2-12-24(23)31-18-22-10-6-14-30-22)27-16-19-7-5-9-21(15-19)29-17-20-8-3-4-13-26-20/h1-15H,16-18H2,(H,27,28).
What are the key properties of N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide has a molecular weight of 446.60 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 46477730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).