N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide

C24H26N4O2S — CID 50880907

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1
InChIInChI=1S/C24H26N4O2S/c1-6-18-7-9-19(10-8-18)30-13-21(29)26-22-14(2)11-20-23(17(22)5)31-24(25-20)28-16(4)12-15(3)27-28/h7-12H,6,13H2,1-5H3,(H,26,29)
InChIKeyDATQHEDSUALXBT-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.30
Rot. Bonds6

About N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide

N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide (PubChem CID 50880907) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
PubChem CID50880907
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1
InChIInChI=1S/C24H26N4O2S/c1-6-18-7-9-19(10-8-18)30-13-21(29)26-22-14(2)11-20-23(17(22)5)31-24(25-20)28-16(4)12-15(3)27-28/h7-12H,6,13H2,1-5H3,(H,26,29)
InChIKeyDATQHEDSUALXBT-UHFFFAOYSA-N
XLogP5.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-methoxyphenoxy)acetamide
CID 50880758
2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50881015
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50881004
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880375
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 50880683
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50880933
N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)acetamide
CID 50881024
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 50880959
2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
CID 50880792
2-(3,5-dimethylpyrazol-1-yl)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 26594562
2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50880946
1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethylphenoxy)ethanone
CID 2180897

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide (CID 50880907) is N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide?
The InChIKey is DATQHEDSUALXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-6-18-7-9-19(10-8-18)30-13-21(29)26-22-14(2)11-20-23(17(22)5)31-24(25-20)28-16(4)12-15(3)27-28/h7-12H,6,13H2,1-5H3,(H,26,29).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide has a molecular weight of 434.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 50880907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).