4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole

C20H22N2O2S2 — CID 18087139

IUPAC4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
SMILESCOc1ccc(C2CCCN2Cc2csc(-c3cccs3)n2)c(OC)c1
InChIInChI=1S/C20H22N2O2S2/c1-23-15-7-8-16(18(11-15)24-2)17-5-3-9-22(17)12-14-13-26-20(21-14)19-6-4-10-25-19/h4,6-8,10-11,13,17H,3,5,9,12H2,1-2H3
InChIKeyWYBWICUYNXPELE-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.23
Rot. Bonds6

About 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole

4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 18087139) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
PubChem CID18087139
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
SMILESCOc1ccc(C2CCCN2Cc2csc(-c3cccs3)n2)c(OC)c1
InChIInChI=1S/C20H22N2O2S2/c1-23-15-7-8-16(18(11-15)24-2)17-5-3-9-22(17)12-14-13-26-20(21-14)19-6-4-10-25-19/h4,6-8,10-11,13,17H,3,5,9,12H2,1-2H3
InChIKeyWYBWICUYNXPELE-UHFFFAOYSA-N
XLogP5.23
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol
CID 93240301
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51934667
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 51260690
2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
8-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]quinoline
CID 30385062
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
(2R)-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119914241
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56818743

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole (CID 18087139) is 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole is COc1ccc(C2CCCN2Cc2csc(-c3cccs3)n2)c(OC)c1.
What is the InChIKey of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
The InChIKey is WYBWICUYNXPELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-23-15-7-8-16(18(11-15)24-2)17-5-3-9-22(17)12-14-13-26-20(21-14)19-6-4-10-25-19/h4,6-8,10-11,13,17H,3,5,9,12H2,1-2H3.
What are the key properties of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole?
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 386.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 18087139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).