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

C24H26N4O2S — CID 50881004

IUPAC2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(C)c(C)c4)c(C)c3s2)n1
InChIInChI=1S/C24H26N4O2S/c1-13-7-8-19(9-14(13)2)30-12-21(29)26-22-15(3)10-20-23(18(22)6)31-24(25-20)28-17(5)11-16(4)27-28/h7-11H,12H2,1-6H3,(H,26,29)
InChIKeyKEFUNDYJCWYBAO-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.35
Rot. Bonds5

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

2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 50881004) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID50881004
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(C)c(C)c4)c(C)c3s2)n1
InChIInChI=1S/C24H26N4O2S/c1-13-7-8-19(9-14(13)2)30-12-21(29)26-22-15(3)10-20-23(18(22)6)31-24(25-20)28-17(5)11-16(4)27-28/h7-11H,12H2,1-6H3,(H,26,29)
InChIKeyKEFUNDYJCWYBAO-UHFFFAOYSA-N
XLogP5.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.35
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
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
CID 50880907
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-(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
2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50880946
N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)acetamide
CID 50881024
2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
CID 50880792
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 50880959
N-(3-acetamido-2-methylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 134019332
N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide
CID 50882295

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide (CID 50881004) is 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide is Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(C)c(C)c4)c(C)c3s2)n1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is KEFUNDYJCWYBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-13-7-8-19(9-14(13)2)30-12-21(29)26-22-15(3)10-20-23(18(22)6)31-24(25-20)28-17(5)11-16(4)27-28/h7-11H,12H2,1-6H3,(H,26,29).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 434.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 50881004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).