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

C24H25FN2O3S — CID 127038819

IUPAC[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H25FN2O3S/c1-15-26-22(23(31-15)17-7-9-18(25)10-8-17)24(28)27-12-4-5-19(27)13-16-6-11-20(29-2)21(14-16)30-3/h6-11,14,19H,4-5,12-13H2,1-3H3/t19-/m0/s1
InChIKeyGVYKFYAWNBHOKI-IBGZPJMESA-N
MW440.54 g/mol
LogP5.12
Rot. Bonds6

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

[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 127038819) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID127038819
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H25FN2O3S/c1-15-26-22(23(31-15)17-7-9-18(25)10-8-17)24(28)27-12-4-5-19(27)13-16-6-11-20(29-2)21(14-16)30-3/h6-11,14,19H,4-5,12-13H2,1-3H3/t19-/m0/s1
InChIKeyGVYKFYAWNBHOKI-IBGZPJMESA-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

[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184039
N,N-diethyl-4,5-bis(4-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10069331
N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960929
1-(2-(dimethylamino)ethyl)-4-(2,4-dimethylthiazole-5-carbonyl)-3-hydroxy-5-(4-methoxyphenyl)-1H-pyrrol-2(5H)-one
CID 661166
[2-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 10113123
3,4-diethoxy-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}benzamide
CID 16028725
N-{2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-4-(trifluoromethyl)benzamide
CID 16031912
2,3-Dihydroindol-1-yl-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 17448103
[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184040
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038062
5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 661159
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-1-[2-(dimethylamino)ethyl]-3-hydr oxy-5-(3,4,5-trimethoxyphenyl)-3-pyrrolin-2-one
CID 661210

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 127038819) is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is GVYKFYAWNBHOKI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-15-26-22(23(31-15)17-7-9-18(25)10-8-17)24(28)27-12-4-5-19(27)13-16-6-11-20(29-2)21(14-16)30-3/h6-11,14,19H,4-5,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-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 [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127038819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).