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

C23H24N4O2S — CID 50880683

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1
InChIInChI=1S/C23H24N4O2S/c1-6-29-18-9-7-17(8-10-18)22(28)25-20-13(2)11-19-21(16(20)5)30-23(24-19)27-15(4)12-14(3)26-27/h7-12H,6H2,1-5H3,(H,25,28)
InChIKeyMXEDSZLGHCNZGN-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.37
Rot. Bonds5

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

N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide (PubChem CID 50880683) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
PubChem CID50880683
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1
InChIInChI=1S/C23H24N4O2S/c1-6-29-18-9-7-17(8-10-18)22(28)25-20-13(2)11-19-21(16(20)5)30-23(24-19)27-15(4)12-14(3)26-27/h7-12H,6H2,1-5H3,(H,25,28)
InChIKeyMXEDSZLGHCNZGN-UHFFFAOYSA-N
XLogP5.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.37
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]-4-ethylbenzamide
CID 50880375
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-methoxyphenoxy)acetamide
CID 50880758
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
CID 50880907
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
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-hydrazinyl-5,7-dimethyl-1,3-benzothiazol-6-yl)-4-methoxybenzamide
CID 50880720
2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
CID 50880792
4-ethyl-N-(2-hydrazinyl-5,7-dimethyl-1,3-benzothiazol-6-yl)benzamide
CID 50880365
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880234
N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-5-yl]benzamide
CID 50882099
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2569760

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide (CID 50880683) is N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide is CCOc1ccc(C(=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]-4-ethoxybenzamide?
The InChIKey is MXEDSZLGHCNZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-6-29-18-9-7-17(8-10-18)22(28)25-20-13(2)11-19-21(16(20)5)30-23(24-19)27-15(4)12-14(3)26-27/h7-12H,6H2,1-5H3,(H,25,28).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide has a molecular weight of 420.54 g/mol, XLogP of 5.37, 5 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]-4-ethoxybenzamide is sourced from PubChem (CID 50880683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).