4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C15H13ClN4OS — CID 860773

IUPAC4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESClc1ccc(NCc2nnc(SCc3cccnc3)o2)cc1
InChIInChI=1S/C15H13ClN4OS/c16-12-3-5-13(6-4-12)18-9-14-19-20-15(21-14)22-10-11-2-1-7-17-8-11/h1-8,18H,9-10H2
InChIKeyCPKJLWWPLCVBGA-UHFFFAOYSA-N
MW332.82 g/mol
LogP4.02
Rot. Bonds6

About 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 860773) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID860773
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESClc1ccc(NCc2nnc(SCc3cccnc3)o2)cc1
InChIInChI=1S/C15H13ClN4OS/c16-12-3-5-13(6-4-12)18-9-14-19-20-15(21-14)22-10-11-2-1-7-17-8-11/h1-8,18H,9-10H2
InChIKeyCPKJLWWPLCVBGA-UHFFFAOYSA-N
XLogP4.02
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 860773) is 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is Clc1ccc(NCc2nnc(SCc3cccnc3)o2)cc1.
What is the InChIKey of 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is CPKJLWWPLCVBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c16-12-3-5-13(6-4-12)18-9-14-19-20-15(21-14)22-10-11-2-1-7-17-8-11/h1-8,18H,9-10H2.
What are the key properties of 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 332.82 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 860773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).