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

C20H16F2N4OS — CID 42111295

IUPACN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N(Cc1ccccc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H16F2N4OS/c1-2-26-16(8-9-23-26)19(27)25(12-13-6-4-3-5-7-13)20-24-18-15(22)10-14(21)11-17(18)28-20/h3-11H,2,12H2,1H3
InChIKeyMXSUPZFCYZARKY-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.64
Rot. Bonds5

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

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide (PubChem CID 42111295) has the molecular formula C20H16F2N4OS and a molecular weight of 398.44 g/mol. Its IUPAC name is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide
PubChem CID42111295
Molecular FormulaC20H16F2N4OS
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N(Cc1ccccc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H16F2N4OS/c1-2-26-16(8-9-23-26)19(27)25(12-13-6-4-3-5-7-13)20-24-18-15(22)10-14(21)11-17(18)28-20/h3-11H,2,12H2,1H3
InChIKeyMXSUPZFCYZARKY-UHFFFAOYSA-N
XLogP4.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41110622
N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110559
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110601
N-benzyl-5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41110574
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572652
N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110554
4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride
CID 53351309
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 43966816
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996218
4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988065

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide (CID 42111295) is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N(Cc1ccccc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide?
The InChIKey is MXSUPZFCYZARKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4OS/c1-2-26-16(8-9-23-26)19(27)25(12-13-6-4-3-5-7-13)20-24-18-15(22)10-14(21)11-17(18)28-20/h3-11H,2,12H2,1H3.
What are the key properties of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide?
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 42111295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).