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

C21H22FN3OS — CID 90604444

IUPACN-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C21H22FN3OS/c1-2-3-5-14-8-10-16(11-9-14)23-20(26)15-12-25(13-15)21-24-19-17(22)6-4-7-18(19)27-21/h4,6-11,15H,2-3,5,12-13H2,1H3,(H,23,26)
InChIKeyXDKBGXGVLYBHGA-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.85
Rot. Bonds6

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

N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (PubChem CID 90604444) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
PubChem CID90604444
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC NameN-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C21H22FN3OS/c1-2-3-5-14-8-10-16(11-9-14)23-20(26)15-12-25(13-15)21-24-19-17(22)6-4-7-18(19)27-21/h4,6-11,15H,2-3,5,12-13H2,1H3,(H,23,26)
InChIKeyXDKBGXGVLYBHGA-UHFFFAOYSA-N
XLogP4.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide
CID 52908068
N-(4-ethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609531
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604491
N-(4-butylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128713
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 90604422
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
N-(4-cyanophenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610574
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610490
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
CID 90604534

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The IUPAC name of N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (CID 90604444) is N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is CCCCc1ccc(NC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The InChIKey is XDKBGXGVLYBHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-2-3-5-14-8-10-16(11-9-14)23-20(26)15-12-25(13-15)21-24-19-17(22)6-4-7-18(19)27-21/h4,6-11,15H,2-3,5,12-13H2,1H3,(H,23,26).
What are the key properties of N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 90604444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).