4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

C22H22N4O2S — CID 100548495

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)ccc21
InChIInChI=1S/C22H22N4O2S/c1-4-25-19-10-9-18(12-20(19)29-22(25)28)23-21(27)17-7-5-16(6-8-17)13-26-15(3)11-14(2)24-26/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyCPGUGBHSVSTBHD-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.20
Rot. Bonds5

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100548495) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
PubChem CID100548495
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)ccc21
InChIInChI=1S/C22H22N4O2S/c1-4-25-19-10-9-18(12-20(19)29-22(25)28)23-21(27)17-7-5-16(6-8-17)13-26-15(3)11-14(2)24-26/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyCPGUGBHSVSTBHD-UHFFFAOYSA-N
XLogP4.20
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 100548253
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pyridin-4-ylbenzamide
CID 49016835
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709
N-(4-carbamoylphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 48980777
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-ethylsulfonylphenyl)benzamide
CID 48984995
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(propanoylamino)phenyl]benzamide
CID 48985971
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 48980527
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 100586215
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 100545172
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540586
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 48980515
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 46352529

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (CID 100548495) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)ccc21.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is CPGUGBHSVSTBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-25-19-10-9-18(12-20(19)29-22(25)28)23-21(27)17-7-5-16(6-8-17)13-26-15(3)11-14(2)24-26/h5-12H,4,13H2,1-3H3,(H,23,27).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 406.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100548495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).