2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C24H28N4O3S — CID 46807153

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cs2)cc1OC
InChIInChI=1S/C24H28N4O3S/c1-27-10-12-28(13-11-27)20-7-5-18(6-8-20)25-23(29)15-19-16-32-24(26-19)17-4-9-21(30-2)22(14-17)31-3/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29)
InChIKeyYKHISXWJLXULKO-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.76
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 46807153) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID46807153
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cs2)cc1OC
InChIInChI=1S/C24H28N4O3S/c1-27-10-12-28(13-11-27)20-7-5-18(6-8-20)25-23(29)15-19-16-32-24(26-19)17-4-9-21(30-2)22(14-17)31-3/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29)
InChIKeyYKHISXWJLXULKO-UHFFFAOYSA-N
XLogP3.76
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7900431
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24664236
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 4823927
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 38925497
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55407689
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8001192
2-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 78807074
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 46807153) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is COc1ccc(-c2nc(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is YKHISXWJLXULKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-27-10-12-28(13-11-27)20-7-5-18(6-8-20)25-23(29)15-19-16-32-24(26-19)17-4-9-21(30-2)22(14-17)31-3/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 46807153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).