tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate

C20H22FN3O3S — CID 134328049

IUPACtert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCc1cnc(-c2cc(C#N)cc(OCC3(F)CN(C(=O)OC(C)(C)C)C3)c2)s1
InChIInChI=1S/C20H22FN3O3S/c1-13-9-23-17(28-13)15-5-14(8-22)6-16(7-15)26-12-20(21)10-24(11-20)18(25)27-19(2,3)4/h5-7,9H,10-12H2,1-4H3
InChIKeyGPVNQCIJACFDSL-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 134328049) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID134328049
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Nametert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCc1cnc(-c2cc(C#N)cc(OCC3(F)CN(C(=O)OC(C)(C)C)C3)c2)s1
InChIInChI=1S/C20H22FN3O3S/c1-13-9-23-17(28-13)15-5-14(8-22)6-16(7-15)26-12-20(21)10-24(11-20)18(25)27-19(2,3)4/h5-7,9H,10-12H2,1-4H3
InChIKeyGPVNQCIJACFDSL-UHFFFAOYSA-N
XLogP4.33
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate
CID 134328333
tert-butyl (4aS,7R,7aR)-7-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 134338382
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 163203444
tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
CID 138683658
2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 170758834
tert-butyl 3-[[3-cyano-4-[6-[4-[(3-fluoro-2-methylbenzoyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
CID 156654435
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 66817658
tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate
CID 177254977
3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate (CID 134328049) is tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate is Cc1cnc(-c2cc(C#N)cc(OCC3(F)CN(C(=O)OC(C)(C)C)C3)c2)s1.
What is the InChIKey of tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is GPVNQCIJACFDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13-9-23-17(28-13)15-5-14(8-22)6-16(7-15)26-12-20(21)10-24(11-20)18(25)27-19(2,3)4/h5-7,9H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 134328049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).