5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate

C27H27N3O4S — CID 143554227

IUPAC5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate
SMILESCS(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)cc4)C3)nc2)nc1.O
InChIInChI=1S/C27H25N3O3S.H2O/c1-34(31)25-12-13-26(28-16-25)21-9-14-27(29-15-21)33-24-18-30(19-24)17-20-7-10-23(11-8-20)32-22-5-3-2-4-6-22;/h2-16,24H,17-19H2,1H3;1H2
InChIKeyOIZQWRVGACKIFL-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.11
Rot. Bonds8

About 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate

5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate (PubChem CID 143554227) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate.

Molecular Properties

Compound Name5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate
PubChem CID143554227
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate
SMILESCS(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)cc4)C3)nc2)nc1.O
InChIInChI=1S/C27H25N3O3S.H2O/c1-34(31)25-12-13-26(28-16-25)21-9-14-27(29-15-21)33-24-18-30(19-24)17-20-7-10-23(11-8-20)32-22-5-3-2-4-6-22;/h2-16,24H,17-19H2,1H3;1H2
InChIKeyOIZQWRVGACKIFL-UHFFFAOYSA-N
XLogP4.11
TPSA96.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate?
The IUPAC name of 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate (CID 143554227) is 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate.
What is the SMILES notation for 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate?
The canonical SMILES for 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate is CS(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)cc4)C3)nc2)nc1.O.
What is the InChIKey of 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate?
The InChIKey is OIZQWRVGACKIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S.H2O/c1-34(31)25-12-13-26(28-16-25)21-9-14-27(29-15-21)33-24-18-30(19-24)17-20-7-10-23(11-8-20)32-22-5-3-2-4-6-22;/h2-16,24H,17-19H2,1H3;1H2.
What are the key properties of 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate?
5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate has a molecular weight of 489.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate is sourced from PubChem (CID 143554227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).