4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole

C23H30N4OS — CID 8963955

IUPAC4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCOc1ccc(CCn2c(C)cc(-c3csc(N4CCN(C)CC4)n3)c2C)cc1
InChIInChI=1S/C23H30N4OS/c1-17-15-21(22-16-29-23(24-22)26-13-11-25(3)12-14-26)18(2)27(17)10-9-19-5-7-20(28-4)8-6-19/h5-8,15-16H,9-14H2,1-4H3
InChIKeyJEBOKHHKMYTSJU-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.23
Rot. Bonds6

About 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole

4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 8963955) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
PubChem CID8963955
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCOc1ccc(CCn2c(C)cc(-c3csc(N4CCN(C)CC4)n3)c2C)cc1
InChIInChI=1S/C23H30N4OS/c1-17-15-21(22-16-29-23(24-22)26-13-11-25(3)12-14-26)18(2)27(17)10-9-19-5-7-20(28-4)8-6-19/h5-8,15-16H,9-14H2,1-4H3
InChIKeyJEBOKHHKMYTSJU-UHFFFAOYSA-N
XLogP4.23
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
CID 4789569
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 7529140
4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 4785495
4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 2557724
4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
CID 8878267
4-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 3556747
methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962536
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 7602094
2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
CID 17418164
4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol
CID 158841601
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1477904
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole (CID 8963955) is 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole is COc1ccc(CCn2c(C)cc(-c3csc(N4CCN(C)CC4)n3)c2C)cc1.
What is the InChIKey of 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is JEBOKHHKMYTSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-17-15-21(22-16-29-23(24-22)26-13-11-25(3)12-14-26)18(2)27(17)10-9-19-5-7-20(28-4)8-6-19/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 410.59 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 8963955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).