N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide

C23H18F2N2OS — CID 41110601

IUPACN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c(C)c1
InChIInChI=1S/C23H18F2N2OS/c1-14-8-9-18(15(2)10-14)22(28)27(13-16-6-4-3-5-7-16)23-26-21-19(25)11-17(24)12-20(21)29-23/h3-12H,13H2,1-2H3
InChIKeyBGXGMMOIOIJFAX-UHFFFAOYSA-N
MW408.47 g/mol
LogP6.04
Rot. Bonds4

About N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide (PubChem CID 41110601) has the molecular formula C23H18F2N2OS and a molecular weight of 408.47 g/mol. Its IUPAC name is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
PubChem CID41110601
Molecular FormulaC23H18F2N2OS
Molecular Weight408.47 g/mol
Exact Mass408.11
IUPAC NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c(C)c1
InChIInChI=1S/C23H18F2N2OS/c1-14-8-9-18(15(2)10-14)22(28)27(13-16-6-4-3-5-7-16)23-26-21-19(25)11-17(24)12-20(21)29-23/h3-12H,13H2,1-2H3
InChIKeyBGXGMMOIOIJFAX-UHFFFAOYSA-N
XLogP6.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110559
N-(1,3-benzothiazol-2-yl)-N-benzyl-2,4-dimethylbenzamide
CID 41109544
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572551
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41110622
N-benzyl-5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41110574
N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110554
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide
CID 42111295
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110246
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7511140
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572652

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
The IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide (CID 41110601) is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
The canonical SMILES for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c(C)c1.
What is the InChIKey of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
The InChIKey is BGXGMMOIOIJFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2OS/c1-14-8-9-18(15(2)10-14)22(28)27(13-16-6-4-3-5-7-16)23-26-21-19(25)11-17(24)12-20(21)29-23/h3-12H,13H2,1-2H3.
What are the key properties of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide has a molecular weight of 408.47 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide is sourced from PubChem (CID 41110601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).