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

C22H21ClN2O3S — CID 24515869

IUPAC[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C22H21ClN2O3S/c1-27-16-9-10-20(28-2)17(12-16)19-4-3-11-25(19)22(26)18-13-29-21(24-18)14-5-7-15(23)8-6-14/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyPUEXPFUIPBKYMH-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.46
Rot. Bonds5

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

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 24515869) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID24515869
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C22H21ClN2O3S/c1-27-16-9-10-20(28-2)17(12-16)19-4-3-11-25(19)22(26)18-13-29-21(24-18)14-5-7-15(23)8-6-14/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyPUEXPFUIPBKYMH-UHFFFAOYSA-N
XLogP5.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 17488299
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 24658232
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 55555295
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119693402
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149807
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149806
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 46510444
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 41249317
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 41367949
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 119175795
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119765008

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 24515869) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(OC)c(C2CCCN2C(=O)c2csc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is PUEXPFUIPBKYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-27-16-9-10-20(28-2)17(12-16)19-4-3-11-25(19)22(26)18-13-29-21(24-18)14-5-7-15(23)8-6-14/h5-10,12-13,19H,3-4,11H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 428.94 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24515869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).