1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone

C22H22N2O2S — CID 51600193

IUPAC1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Cc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N2O2S/c1-26-19-11-9-16(10-12-19)20-8-5-13-24(20)21(25)14-18-15-27-22(23-18)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1
InChIKeyYSNNHBTYRABGCA-FQEVSTJZSA-N
MW378.50 g/mol
LogP4.72
Rot. Bonds5

About 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone

1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone (PubChem CID 51600193) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
PubChem CID51600193
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Cc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N2O2S/c1-26-19-11-9-16(10-12-19)20-8-5-13-24(20)21(25)14-18-15-27-22(23-18)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1
InChIKeyYSNNHBTYRABGCA-FQEVSTJZSA-N
XLogP4.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 112772064
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495719
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 25372558
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 33225688
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 33225684
2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 55651925
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 166248105
1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone (CID 51600193) is 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone is COc1ccc([C@@H]2CCCN2C(=O)Cc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is YSNNHBTYRABGCA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-26-19-11-9-16(10-12-19)20-8-5-13-24(20)21(25)14-18-15-27-22(23-18)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 378.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 51600193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).