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

C18H22FN3O2S — CID 119648665

IUPAC[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1sc(COc2ccc(F)cc2)nc1C
InChIInChI=1S/C18H22FN3O2S/c1-12-17(18(23)22-9-3-4-14(22)10-20-2)25-16(21-12)11-24-15-7-5-13(19)6-8-15/h5-8,14,20H,3-4,9-11H2,1-2H3
InChIKeyHWQSXBQMHFZZOG-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.99
Rot. Bonds6

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

[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119648665) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119648665
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1sc(COc2ccc(F)cc2)nc1C
InChIInChI=1S/C18H22FN3O2S/c1-12-17(18(23)22-9-3-4-14(22)10-20-2)25-16(21-12)11-24-15-7-5-13(19)6-8-15/h5-8,14,20H,3-4,9-11H2,1-2H3
InChIKeyHWQSXBQMHFZZOG-UHFFFAOYSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651029
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651028
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648772
[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119631136
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491819
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651049
[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 112815091
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 47036034
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55808202
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648559

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119648665) is [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1sc(COc2ccc(F)cc2)nc1C.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HWQSXBQMHFZZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-12-17(18(23)22-9-3-4-14(22)10-20-2)25-16(21-12)11-24-15-7-5-13(19)6-8-15/h5-8,14,20H,3-4,9-11H2,1-2H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 363.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119648665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).