[3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C22H26FN5O3S — CID 166084270

IUPAC[3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(S)cc2F)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C22H26FN5O3S/c23-18-5-17(32)2-1-14(18)10-31-16-8-26(9-16)20(29)27-11-21(12-27)6-15(7-21)28-13-24-19(25-28)22(30)3-4-22/h1-2,5,13,15-16,30,32H,3-4,6-12H2
InChIKeyVJZMAPYJPJRFNS-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.35
Rot. Bonds5

About [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084270) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084270
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name[3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(S)cc2F)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C22H26FN5O3S/c23-18-5-17(32)2-1-14(18)10-31-16-8-26(9-16)20(29)27-11-21(12-27)6-15(7-21)28-13-24-19(25-28)22(30)3-4-22/h1-2,5,13,15-16,30,32H,3-4,6-12H2
InChIKeyVJZMAPYJPJRFNS-UHFFFAOYSA-N
XLogP2.35
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

CID 166083915
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CID 170565680
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CID 170565685
CID 170565685
CID 170565701
CID 170565701
CID 170565793
CID 170565793
CID 170565803
CID 170565803
CID 170565888
CID 170565888
CID 170565891
CID 170565891
CID 170565909
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CID 170565953
CID 170565953

Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084270) is [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(OCc2ccc(S)cc2F)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is VJZMAPYJPJRFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c23-18-5-17(32)2-1-14(18)10-31-16-8-26(9-16)20(29)27-11-21(12-27)6-15(7-21)28-13-24-19(25-28)22(30)3-4-22/h1-2,5,13,15-16,30,32H,3-4,6-12H2.
What are the key properties of [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 459.55 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluoro-4-sulfanylphenyl)methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).