1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide

C21H19ClN4O2S — CID 26251673

IUPAC1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)sc2c1
InChIInChI=1S/C21H19ClN4O2S/c1-3-28-15-9-10-16-17(11-15)29-21(23-16)24-20(27)18-13(2)25-26(19(18)22)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,24,27)
InChIKeyJIPSPUHVPPUFNC-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.15
Rot. Bonds6

About 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide (PubChem CID 26251673) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide
PubChem CID26251673
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)sc2c1
InChIInChI=1S/C21H19ClN4O2S/c1-3-28-15-9-10-16-17(11-15)29-21(23-16)24-20(27)18-13(2)25-26(19(18)22)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,24,27)
InChIKeyJIPSPUHVPPUFNC-UHFFFAOYSA-N
XLogP5.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46690950
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124163
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
2-(4-benzylpiperazin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 17066517
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25470450
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29096070
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 141404414
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide (CID 26251673) is 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide is CCOc1ccc2nc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)sc2c1.
What is the InChIKey of 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide?
The InChIKey is JIPSPUHVPPUFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-3-28-15-9-10-16-17(11-15)29-21(23-16)24-20(27)18-13(2)25-26(19(18)22)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,24,27).
What are the key properties of 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 26251673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).