[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone

C22H25N3O3S — CID 42938830

IUPAC[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3csc(C)n3)cn2C)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-14-23-17(13-29-14)16-10-19(24(2)12-16)22(26)25-9-5-6-18(25)15-7-8-20(27-3)21(11-15)28-4/h7-8,10-13,18H,5-6,9H2,1-4H3
InChIKeyAGRMNDFXFGRNOF-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.45
Rot. Bonds5

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

[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone (PubChem CID 42938830) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
PubChem CID42938830
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3csc(C)n3)cn2C)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-14-23-17(13-29-14)16-10-19(24(2)12-16)22(26)25-9-5-6-18(25)15-7-8-20(27-3)21(11-15)28-4/h7-8,10-13,18H,5-6,9H2,1-4H3
InChIKeyAGRMNDFXFGRNOF-UHFFFAOYSA-N
XLogP4.45
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
CID 79027845
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 46957653
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 29357961
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112810678
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 78862201
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 56810913
5-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 125145135
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 51597301
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone (CID 42938830) is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone is COc1ccc(C2CCCN2C(=O)c2cc(-c3csc(C)n3)cn2C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
The InChIKey is AGRMNDFXFGRNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-23-17(13-29-14)16-10-19(24(2)12-16)22(26)25-9-5-6-18(25)15-7-8-20(27-3)21(11-15)28-4/h7-8,10-13,18H,5-6,9H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone has a molecular weight of 411.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone is sourced from PubChem (CID 42938830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).