N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

C21H20N4OS — CID 51135182

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1C
InChIInChI=1S/C21H20N4OS/c1-4-25-14(3)19(13(2)24-25)20(26)22-16-9-7-8-15(12-16)21-23-17-10-5-6-11-18(17)27-21/h5-12H,4H2,1-3H3,(H,22,26)
InChIKeyIQTFITORXRAIOD-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.05
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 51135182) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
PubChem CID51135182
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1C
InChIInChI=1S/C21H20N4OS/c1-4-25-14(3)19(13(2)24-25)20(26)22-16-9-7-8-15(12-16)21-23-17-10-5-6-11-18(17)27-21/h5-12H,4H2,1-3H3,(H,22,26)
InChIKeyIQTFITORXRAIOD-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 34289405
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35613501
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 2290422

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (CID 51135182) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is CCn1nc(C)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1C.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is IQTFITORXRAIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-4-25-14(3)19(13(2)24-25)20(26)22-16-9-7-8-15(12-16)21-23-17-10-5-6-11-18(17)27-21/h5-12H,4H2,1-3H3,(H,22,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 376.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 51135182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).