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

C24H25ClN4O2S — CID 50880933

IUPAC2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)c(Cl)c1
InChIInChI=1S/C24H25ClN4O2S/c1-12-7-14(3)22(18(25)8-12)31-11-20(30)27-21-13(2)9-19-23(17(21)6)32-24(26-19)29-16(5)10-15(4)28-29/h7-10H,11H2,1-6H3,(H,27,30)
InChIKeyARKWLXKDFLMWDD-UHFFFAOYSA-N
MW469.01 g/mol
LogP6.00
Rot. Bonds5

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

2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 50880933) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID50880933
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)c(Cl)c1
InChIInChI=1S/C24H25ClN4O2S/c1-12-7-14(3)22(18(25)8-12)31-11-20(30)27-21-13(2)9-19-23(17(21)6)32-24(26-19)29-16(5)10-15(4)28-29/h7-10H,11H2,1-6H3,(H,27,30)
InChIKeyARKWLXKDFLMWDD-UHFFFAOYSA-N
XLogP6.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50881015
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-methoxyphenoxy)acetamide
CID 50880758
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50881004
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide
CID 50880905
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
CID 50880907
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 95733266
2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
CID 50880792
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 50880683
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880375
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 50880959
2-(4-bromo-2,6-dimethylphenoxy)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 1191397
N-(2-chloro-4,6-dimethylphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178203

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide (CID 50880933) is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide is Cc1cc(C)c(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is ARKWLXKDFLMWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-12-7-14(3)22(18(25)8-12)31-11-20(30)27-21-13(2)9-19-23(17(21)6)32-24(26-19)29-16(5)10-15(4)28-29/h7-10H,11H2,1-6H3,(H,27,30).
What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 469.01 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 50880933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).