2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

C18H22FN3OS — CID 119540284

IUPAC2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)Cc2csc(Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C18H22FN3OS/c1-20-10-14-6-7-22(11-14)18(23)9-16-12-24-17(21-16)8-13-2-4-15(19)5-3-13/h2-5,12,14,20H,6-11H2,1H3
InChIKeyYCHVHBYWAQAMSS-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.48
Rot. Bonds6

About 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 119540284) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
PubChem CID119540284
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)Cc2csc(Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C18H22FN3OS/c1-20-10-14-6-7-22(11-14)18(23)9-16-12-24-17(21-16)8-13-2-4-15(19)5-3-13/h2-5,12,14,20H,6-11H2,1H3
InChIKeyYCHVHBYWAQAMSS-UHFFFAOYSA-N
XLogP2.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119544059
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]ethanone
CID 119623411
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119542144
2-methyl-N-[4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119539615
1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119353808
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119540676
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119471680
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
2-(4-ethylphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540932
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546693
4-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]benzamide
CID 86969118

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (CID 119540284) is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is CNCC1CCN(C(=O)Cc2csc(Cc3ccc(F)cc3)n2)C1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YCHVHBYWAQAMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-20-10-14-6-7-22(11-14)18(23)9-16-12-24-17(21-16)8-13-2-4-15(19)5-3-13/h2-5,12,14,20H,6-11H2,1H3.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 347.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119540284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).