2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C24H26N2O3S — CID 55651925

IUPAC2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cc2csc(Cc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C24H26N2O3S/c1-28-19-10-11-20(22(15-19)29-2)21-9-6-12-26(21)24(27)14-18-16-30-23(25-18)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,15-16,21H,6,9,12-14H2,1-2H3
InChIKeyZGSHEGGJCJDCKL-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.66
Rot. Bonds7

About 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 55651925) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID55651925
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cc2csc(Cc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C24H26N2O3S/c1-28-19-10-11-20(22(15-19)29-2)21-9-6-12-26(21)24(27)14-18-16-30-23(25-18)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,15-16,21H,6,9,12-14H2,1-2H3
InChIKeyZGSHEGGJCJDCKL-UHFFFAOYSA-N
XLogP4.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119693402
2-(4-aminophenyl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119693376
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 42920231
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 92581747

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 55651925) is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)Cc2csc(Cc3ccccc3)n2)c(OC)c1.
What is the InChIKey of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZGSHEGGJCJDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-19-10-11-20(22(15-19)29-2)21-9-6-12-26(21)24(27)14-18-16-30-23(25-18)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,15-16,21H,6,9,12-14H2,1-2H3.
What are the key properties of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 422.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55651925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).