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

C24H25FN2O3S — CID 55805452

IUPAC[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCCC3Cc3cccc(F)c3)s2)cc1OC
InChIInChI=1S/C24H25FN2O3S/c1-15-22(31-23(26-15)17-9-10-20(29-2)21(14-17)30-3)24(28)27-11-5-8-19(27)13-16-6-4-7-18(25)12-16/h4,6-7,9-10,12,14,19H,5,8,11,13H2,1-3H3
InChIKeyQRTPXEULBOLKLH-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.12
Rot. Bonds6

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

[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 55805452) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID55805452
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCCC3Cc3cccc(F)c3)s2)cc1OC
InChIInChI=1S/C24H25FN2O3S/c1-15-22(31-23(26-15)17-9-10-20(29-2)21(14-17)30-3)24(28)27-11-5-8-19(27)13-16-6-4-7-18(25)12-16/h4,6-7,9-10,12,14,19H,5,8,11,13H2,1-3H3
InChIKeyQRTPXEULBOLKLH-UHFFFAOYSA-N
XLogP5.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119633380
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55808202
[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 99796063
(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 51488623
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
[2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110119921
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 154737683
1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 45341282
[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 51596746
3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55877832

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (CID 55805452) is [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCCC3Cc3cccc(F)c3)s2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QRTPXEULBOLKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-15-22(31-23(26-15)17-9-10-20(29-2)21(14-17)30-3)24(28)27-11-5-8-19(27)13-16-6-4-7-18(25)12-16/h4,6-7,9-10,12,14,19H,5,8,11,13H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 440.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55805452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).