2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine

C16H18ClN3OS — CID 172893419

IUPAC2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine
SMILESCSc1ccc(CN2CC(COc3cncc(Cl)n3)C2)cc1
InChIInChI=1S/C16H18ClN3OS/c1-22-14-4-2-12(3-5-14)8-20-9-13(10-20)11-21-16-7-18-6-15(17)19-16/h2-7,13H,8-11H2,1H3
InChIKeySWVAXLRNIBRJCZ-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.36
Rot. Bonds6

About 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine

2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine (PubChem CID 172893419) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine.

Molecular Properties

Compound Name2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine
PubChem CID172893419
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine
SMILESCSc1ccc(CN2CC(COc3cncc(Cl)n3)C2)cc1
InChIInChI=1S/C16H18ClN3OS/c1-22-14-4-2-12(3-5-14)8-20-9-13(10-20)11-21-16-7-18-6-15(17)19-16/h2-7,13H,8-11H2,1H3
InChIKeySWVAXLRNIBRJCZ-UHFFFAOYSA-N
XLogP3.36
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine?
The IUPAC name of 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine (CID 172893419) is 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine.
What is the SMILES notation for 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine?
The canonical SMILES for 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine is CSc1ccc(CN2CC(COc3cncc(Cl)n3)C2)cc1.
What is the InChIKey of 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine?
The InChIKey is SWVAXLRNIBRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-22-14-4-2-12(3-5-14)8-20-9-13(10-20)11-21-16-7-18-6-15(17)19-16/h2-7,13H,8-11H2,1H3.
What are the key properties of 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine?
2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine has a molecular weight of 335.86 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]methoxy]pyrazine is sourced from PubChem (CID 172893419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).