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

C21H22N2O3S2 — CID 43018862

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2sc(-c3ccsc3)nc2C)c(OC)c1
InChIInChI=1S/C21H22N2O3S2/c1-13-19(28-20(22-13)14-8-10-27-12-14)21(24)23-9-4-5-17(23)16-7-6-15(25-2)11-18(16)26-3/h6-8,10-12,17H,4-5,9H2,1-3H3
InChIKeySRBTXZSSWXPDFE-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.17
Rot. Bonds5

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

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (PubChem CID 43018862) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
PubChem CID43018862
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2sc(-c3ccsc3)nc2C)c(OC)c1
InChIInChI=1S/C21H22N2O3S2/c1-13-19(28-20(22-13)14-8-10-27-12-14)21(24)23-9-4-5-17(23)16-7-6-15(25-2)11-18(16)26-3/h6-8,10-12,17H,4-5,9H2,1-3H3
InChIKeySRBTXZSSWXPDFE-UHFFFAOYSA-N
XLogP5.17
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 46421205
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 17488299
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 36671251
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 51550650
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 46510444
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119693402
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 55555295
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (CID 43018862) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is COc1ccc(C2CCCN2C(=O)c2sc(-c3ccsc3)nc2C)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is SRBTXZSSWXPDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-13-19(28-20(22-13)14-8-10-27-12-14)21(24)23-9-4-5-17(23)16-7-6-15(25-2)11-18(16)26-3/h6-8,10-12,17H,4-5,9H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 414.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 43018862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).