N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide

C18H17FN2OS — CID 53269170

IUPACN-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
SMILESCCC(C)c1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C18H17FN2OS/c1-3-11(2)12-7-8-15-16(10-12)23-18(20-15)21-17(22)13-5-4-6-14(19)9-13/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyYLCDCYZAHZAOFX-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.20
Rot. Bonds4

About N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide

N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide (PubChem CID 53269170) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
PubChem CID53269170
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC NameN-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
SMILESCCC(C)c1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C18H17FN2OS/c1-3-11(2)12-7-8-15-16(10-12)23-18(20-15)21-17(22)13-5-4-6-14(19)9-13/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyYLCDCYZAHZAOFX-UHFFFAOYSA-N
XLogP5.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 53269109
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158
6-butan-2-yl-N-methyl-1,3-benzothiazol-2-amine
CID 89039662
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 53269216
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 53269191
4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121044601

Frequently Asked Questions

What is the IUPAC name of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
The IUPAC name of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide (CID 53269170) is N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
The canonical SMILES for N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide is CCC(C)c1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1.
What is the InChIKey of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
The InChIKey is YLCDCYZAHZAOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-3-11(2)12-7-8-15-16(10-12)23-18(20-15)21-17(22)13-5-4-6-14(19)9-13/h4-11H,3H2,1-2H3,(H,20,21,22).
What are the key properties of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide?
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide has a molecular weight of 328.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 53269170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).