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

C24H26N2O4S — CID 46510444

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2csc(COc3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C24H26N2O4S/c1-16-6-8-17(9-7-16)30-14-23-25-20(15-31-23)24(27)26-12-4-5-21(26)19-11-10-18(28-2)13-22(19)29-3/h6-11,13,15,21H,4-5,12,14H2,1-3H3
InChIKeyGZTSXKVVXVLHQP-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.03
Rot. Bonds7

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

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 46510444) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
PubChem CID46510444
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2csc(COc3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C24H26N2O4S/c1-16-6-8-17(9-7-16)30-14-23-25-20(15-31-23)24(27)26-12-4-5-21(26)19-11-10-18(28-2)13-22(19)29-3/h6-11,13,15,21H,4-5,12,14H2,1-3H3
InChIKeyGZTSXKVVXVLHQP-UHFFFAOYSA-N
XLogP5.03
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
(4-methoxypiperidin-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 56810579
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 43018862
[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-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 24515869
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41323095

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone (CID 46510444) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone is COc1ccc(C2CCCN2C(=O)c2csc(COc3ccc(C)cc3)n2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is GZTSXKVVXVLHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16-6-8-17(9-7-16)30-14-23-25-20(15-31-23)24(27)26-12-4-5-21(26)19-11-10-18(28-2)13-22(19)29-3/h6-11,13,15,21H,4-5,12,14H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 438.55 g/mol, XLogP of 5.03, 7 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]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 46510444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).