2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid

C18H20FN3O3S — CID 152684745

IUPAC2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid
SMILESCc1ccc(OC2CN(c3cccc(CCSNC(=O)O)c3F)C2)cn1
InChIInChI=1S/C18H20FN3O3S/c1-12-5-6-14(9-20-12)25-15-10-22(11-15)16-4-2-3-13(17(16)19)7-8-26-21-18(23)24/h2-6,9,15,21H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyZOHOUYPGZADFBI-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid

2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid (PubChem CID 152684745) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid
PubChem CID152684745
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid
SMILESCc1ccc(OC2CN(c3cccc(CCSNC(=O)O)c3F)C2)cn1
InChIInChI=1S/C18H20FN3O3S/c1-12-5-6-14(9-20-12)25-15-10-22(11-15)16-4-2-3-13(17(16)19)7-8-26-21-18(23)24/h2-6,9,15,21H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyZOHOUYPGZADFBI-UHFFFAOYSA-N
XLogP3.26
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid?
The IUPAC name of 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid (CID 152684745) is 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid.
What is the SMILES notation for 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid?
The canonical SMILES for 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid is Cc1ccc(OC2CN(c3cccc(CCSNC(=O)O)c3F)C2)cn1.
What is the InChIKey of 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid?
The InChIKey is ZOHOUYPGZADFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12-5-6-14(9-20-12)25-15-10-22(11-15)16-4-2-3-13(17(16)19)7-8-26-21-18(23)24/h2-6,9,15,21H,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid?
2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid has a molecular weight of 377.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid is sourced from PubChem (CID 152684745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).