1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide

C18H16FN3O3S2 — CID 52908068

IUPAC1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-27(24,25)13-7-5-12(6-8-13)20-17(23)11-9-22(10-11)18-21-16-14(19)3-2-4-15(16)26-18/h2-8,11H,9-10H2,1H3,(H,20,23)
InChIKeyKKJKREGXUVUBAK-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide (PubChem CID 52908068) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide
PubChem CID52908068
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-27(24,25)13-7-5-12(6-8-13)20-17(23)11-9-22(10-11)18-21-16-14(19)3-2-4-15(16)26-18/h2-8,11H,9-10H2,1H3,(H,20,23)
InChIKeyKKJKREGXUVUBAK-UHFFFAOYSA-N
XLogP2.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604444
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604491
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604451
N-cyclopropyl-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 56724519
N-(4-acetylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609556
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 90609526
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
CID 90604534
N-(4-ethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609531
N-(4-cyanophenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610574
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide
CID 121127961
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 90604422
N-(4-acetamidophenyl)-1-(1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604030

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide (CID 52908068) is 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1.
What is the InChIKey of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide?
The InChIKey is KKJKREGXUVUBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-27(24,25)13-7-5-12(6-8-13)20-17(23)11-9-22(10-11)18-21-16-14(19)3-2-4-15(16)26-18/h2-8,11H,9-10H2,1H3,(H,20,23).
What are the key properties of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide?
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 52908068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).