2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole

C22H21FN2O2S — CID 58548673

IUPAC2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole
SMILESFc1ccc(C2=CCOCC2)c(OC2CC(Cc3nc4ccccc4s3)C2)n1
InChIInChI=1S/C22H21FN2O2S/c23-20-6-5-17(15-7-9-26-10-8-15)22(25-20)27-16-11-14(12-16)13-21-24-18-3-1-2-4-19(18)28-21/h1-7,14,16H,8-13H2
InChIKeyZROZVFPVFINELV-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.03
Rot. Bonds5

About 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole

2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole (PubChem CID 58548673) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole
PubChem CID58548673
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole
SMILESFc1ccc(C2=CCOCC2)c(OC2CC(Cc3nc4ccccc4s3)C2)n1
InChIInChI=1S/C22H21FN2O2S/c23-20-6-5-17(15-7-9-26-10-8-15)22(25-20)27-16-11-14(12-16)13-21-24-18-3-1-2-4-19(18)28-21/h1-7,14,16H,8-13H2
InChIKeyZROZVFPVFINELV-UHFFFAOYSA-N
XLogP5.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole with MolForge

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Related Compounds

N-[4-[[3-(3,4-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine;N-[4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine
CID 159952423
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
2-(2-adamantylmethyl)-1,3-benzothiazole
CID 158581770
2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
CID 106471595
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
N-(1,3-benzothiazol-2-ylmethyl)morpholin-4-amine
CID 83020838
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-(1,3-benzothiazol-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79818705
3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67401826
3-(1,3-benzothiazol-2-ylmethoxy)cyclohexan-1-amine
CID 113435132
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole
CID 104631746

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole (CID 58548673) is 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole is Fc1ccc(C2=CCOCC2)c(OC2CC(Cc3nc4ccccc4s3)C2)n1.
What is the InChIKey of 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole?
The InChIKey is ZROZVFPVFINELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-20-6-5-17(15-7-9-26-10-8-15)22(25-20)27-16-11-14(12-16)13-21-24-18-3-1-2-4-19(18)28-21/h1-7,14,16H,8-13H2.
What are the key properties of 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole?
2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole has a molecular weight of 396.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 58548673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).