5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine

C20H21FN2O2S — CID 164621040

IUPAC5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine
SMILESCOc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3(C)C)nc2)cc1F
InChIInChI=1S/C20H21FN2O2S/c1-20(2)18(23-12-26)9-19(20)25-11-15-6-4-14(10-22-15)13-5-7-17(24-3)16(21)8-13/h4-8,10,18-19H,9,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyZPZJXISAYDZMIP-MOPGFXCFSA-N
MW372.47 g/mol
LogP4.68
Rot. Bonds6

About 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine

5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine (PubChem CID 164621040) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine
PubChem CID164621040
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine
SMILESCOc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3(C)C)nc2)cc1F
InChIInChI=1S/C20H21FN2O2S/c1-20(2)18(23-12-26)9-19(20)25-11-15-6-4-14(10-22-15)13-5-7-17(24-3)16(21)8-13/h4-8,10,18-19H,9,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyZPZJXISAYDZMIP-MOPGFXCFSA-N
XLogP4.68
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine (CID 164621040) is 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine is COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3(C)C)nc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine?
The InChIKey is ZPZJXISAYDZMIP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-20(2)18(23-12-26)9-19(20)25-11-15-6-4-14(10-22-15)13-5-7-17(24-3)16(21)8-13/h4-8,10,18-19H,9,11H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine?
5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine has a molecular weight of 372.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine is sourced from PubChem (CID 164621040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).