2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine

C27H25N3O2S — CID 143554266

IUPAC2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine
SMILESCSc1ccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)nc4)C3)cc2)cn1
InChIInChI=1S/C27H25N3O2S/c1-33-27-14-10-22(16-29-27)21-8-11-24(12-9-21)31-25-18-30(19-25)17-20-7-13-26(28-15-20)32-23-5-3-2-4-6-23/h2-16,25H,17-19H2,1H3
InChIKeyJXDDGIZVQSPPGS-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.92
Rot. Bonds8

About 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine

2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine (PubChem CID 143554266) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine
PubChem CID143554266
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine
SMILESCSc1ccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)nc4)C3)cc2)cn1
InChIInChI=1S/C27H25N3O2S/c1-33-27-14-10-22(16-29-27)21-8-11-24(12-9-21)31-25-18-30(19-25)17-20-7-13-26(28-15-20)32-23-5-3-2-4-6-23/h2-16,25H,17-19H2,1H3
InChIKeyJXDDGIZVQSPPGS-UHFFFAOYSA-N
XLogP5.92
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine?
The IUPAC name of 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine (CID 143554266) is 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine.
What is the SMILES notation for 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine?
The canonical SMILES for 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine is CSc1ccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)nc4)C3)cc2)cn1.
What is the InChIKey of 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine?
The InChIKey is JXDDGIZVQSPPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-33-27-14-10-22(16-29-27)21-8-11-24(12-9-21)31-25-18-30(19-25)17-20-7-13-26(28-15-20)32-23-5-3-2-4-6-23/h2-16,25H,17-19H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine?
2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine has a molecular weight of 455.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[4-[1-[(6-phenoxy-3-pyridinyl)methyl]azetidin-3-yl]oxyphenyl]pyridine is sourced from PubChem (CID 143554266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).