1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C21H22N2O3S — CID 1285736

IUPAC1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1
InChIInChI=1S/C21H22N2O3S/c1-11-18(13(3)24)19(14(4)25)12(2)23(11)21-22-20(15(5)27-21)16-7-9-17(26-6)10-8-16/h7-10H,1-6H3
InChIKeyGQJDOTJTDYSXJW-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.94
Rot. Bonds5

About 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 1285736) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID1285736
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1
InChIInChI=1S/C21H22N2O3S/c1-11-18(13(3)24)19(14(4)25)12(2)23(11)21-22-20(15(5)27-21)16-7-9-17(26-6)10-8-16/h7-10H,1-6H3
InChIKeyGQJDOTJTDYSXJW-UHFFFAOYSA-N
XLogP4.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-Acetyl-1-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 1285735
5-LOX inhibitor 2m [PMID: 30199704]
CID 134813912
[2-(1-Azepanyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl](phenyl)methanone
CID 4451465
4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2108937
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2649214
[2-[Benzyl(methyl)amino]-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-phenylmethanone
CID 145981773
[4-(4-Methoxyphenyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-phenylmethanone
CID 145981788
[4-(4-Methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-phenylmethanone
CID 145989593
1-[2-(Azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one
CID 14220928
[2-(Dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
CID 399625
4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 2385293
1-(5-Butanoyl-4-methyl-1,3-thiazol-2-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-one
CID 58031407

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 1285736) is 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1.
What is the InChIKey of 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is GQJDOTJTDYSXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-11-18(13(3)24)19(14(4)25)12(2)23(11)21-22-20(15(5)27-21)16-7-9-17(26-6)10-8-16/h7-10H,1-6H3.
What are the key properties of 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 382.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 1285736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).