2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide

C30H30N4O6S — CID 118296725

IUPAC2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc(C2=NN(C(C)=O)C(c3ccc(C)c(OCC(=O)Nc4nc5ccccc5s4)c3)C2)cc(OC)c1OC
InChIInChI=1S/C30H30N4O6S/c1-17-10-11-19(12-24(17)40-16-28(36)32-30-31-21-8-6-7-9-27(21)41-30)23-15-22(33-34(23)18(2)35)20-13-25(37-3)29(39-5)26(14-20)38-4/h6-14,23H,15-16H2,1-5H3,(H,31,32,36)
InChIKeyARWJVDLEJLQIKL-UHFFFAOYSA-N
MW574.66 g/mol
LogP5.35
Rot. Bonds9

About 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide

2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 118296725) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
PubChem CID118296725
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC Name2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc(C2=NN(C(C)=O)C(c3ccc(C)c(OCC(=O)Nc4nc5ccccc5s4)c3)C2)cc(OC)c1OC
InChIInChI=1S/C30H30N4O6S/c1-17-10-11-19(12-24(17)40-16-28(36)32-30-31-21-8-6-7-9-27(21)41-30)23-15-22(33-34(23)18(2)35)20-13-25(37-3)29(39-5)26(14-20)38-4/h6-14,23H,15-16H2,1-5H3,(H,31,32,36)
InChIKeyARWJVDLEJLQIKL-UHFFFAOYSA-N
XLogP5.35
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 118296734
1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 154047740
1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 154047738
1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 154047750
ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate
CID 118296952
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methoxyphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
CID 118597088
2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 118296750
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
CID 118296697
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
CID 118296707
1-[5-naphthalen-1-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 53317054
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide (CID 118296725) is 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide is COc1cc(C2=NN(C(C)=O)C(c3ccc(C)c(OCC(=O)Nc4nc5ccccc5s4)c3)C2)cc(OC)c1OC.
What is the InChIKey of 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ARWJVDLEJLQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-17-10-11-19(12-24(17)40-16-28(36)32-30-31-21-8-6-7-9-27(21)41-30)23-15-22(33-34(23)18(2)35)20-13-25(37-3)29(39-5)26(14-20)38-4/h6-14,23H,15-16H2,1-5H3,(H,31,32,36).
What are the key properties of 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 574.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 118296725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).