methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate

C23H27N3O3S — CID 154774198

IUPACmethyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(-c2csc(CC(=O)Nc3ccc(C)cc3)n2)c1C
InChIInChI=1S/C23H27N3O3S/c1-15-7-9-18(10-8-15)24-21(27)13-22-25-20(14-30-22)19-12-16(2)26(17(19)3)11-5-6-23(28)29-4/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,24,27)
InChIKeySTNJAHSVWSRSNE-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.67
Rot. Bonds8

About methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate

methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate (PubChem CID 154774198) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate
PubChem CID154774198
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(-c2csc(CC(=O)Nc3ccc(C)cc3)n2)c1C
InChIInChI=1S/C23H27N3O3S/c1-15-7-9-18(10-8-15)24-21(27)13-22-25-20(14-30-22)19-12-16(2)26(17(19)3)11-5-6-23(28)29-4/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,24,27)
InChIKeySTNJAHSVWSRSNE-UHFFFAOYSA-N
XLogP4.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-2-[4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 8962875
methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate
CID 8878284
methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962536
2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2475630
2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962931
2-[4-[2-(difluoromethoxy)-5-methylphenyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 18287994
N-(4-methylphenyl)-2-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 8750257
2-[4-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 9173988
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962915
2-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 32951608
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962794
N-(2,4-dimethylphenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 9399915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate (CID 154774198) is methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(-c2csc(CC(=O)Nc3ccc(C)cc3)n2)c1C.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate?
The InChIKey is STNJAHSVWSRSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15-7-9-18(10-8-15)24-21(27)13-22-25-20(14-30-22)19-12-16(2)26(17(19)3)11-5-6-23(28)29-4/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,24,27).
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate?
methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate has a molecular weight of 425.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 154774198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).