1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C18H22N2O3S — CID 70750807

IUPAC1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(OC)c(C2CCN(C(=O)Cc3csc(C)n3)C2)c1
InChIInChI=1S/C18H22N2O3S/c1-12-19-14(11-24-12)8-18(21)20-7-6-13(10-20)16-9-15(22-2)4-5-17(16)23-3/h4-5,9,11,13H,6-8,10H2,1-3H3
InChIKeyNLGZOFQLRVGLGR-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 70750807) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID70750807
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(OC)c(C2CCN(C(=O)Cc3csc(C)n3)C2)c1
InChIInChI=1S/C18H22N2O3S/c1-12-19-14(11-24-12)8-18(21)20-7-6-13(10-20)16-9-15(22-2)4-5-17(16)23-3/h4-5,9,11,13H,6-8,10H2,1-3H3
InChIKeyNLGZOFQLRVGLGR-UHFFFAOYSA-N
XLogP3.03
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-acetylthiophen-3-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 70766776
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95810396
1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 96529429
2-(4-methoxyphenyl)-N-[[(3R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]acetamide
CID 25280484
1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97144470
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783790
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 70712972
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 70740438
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114680127
4-(4-methoxyphenyl)-2-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]-1H-imidazole-5-carboxamide
CID 110092754
(3R)-3-(2,3-dimethoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 126445759

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 70750807) is 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is COc1ccc(OC)c(C2CCN(C(=O)Cc3csc(C)n3)C2)c1.
What is the InChIKey of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is NLGZOFQLRVGLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-19-14(11-24-12)8-18(21)20-7-6-13(10-20)16-9-15(22-2)4-5-17(16)23-3/h4-5,9,11,13H,6-8,10H2,1-3H3.
What are the key properties of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 346.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 70750807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).