1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone

C17H20FN3OS — CID 120805349

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESCC1(CN)CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C17H20FN3OS/c1-17(10-19)5-6-21(11-17)15(22)8-14-9-23-16(20-14)12-3-2-4-13(18)7-12/h2-4,7,9H,5-6,8,10-11,19H2,1H3
InChIKeyBBCOEUMJLNTHLK-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.69
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 120805349) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID120805349
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESCC1(CN)CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C17H20FN3OS/c1-17(10-19)5-6-21(11-17)15(22)8-14-9-23-16(20-14)12-3-2-4-13(18)7-12/h2-4,7,9H,5-6,8,10-11,19H2,1H3
InChIKeyBBCOEUMJLNTHLK-UHFFFAOYSA-N
XLogP2.69
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120815553
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 99815343
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
(3S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 94176937
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026607
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120656620
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 112817620
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 120805630
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 120818924
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 120805349) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone is CC1(CN)CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is BBCOEUMJLNTHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-17(10-19)5-6-21(11-17)15(22)8-14-9-23-16(20-14)12-3-2-4-13(18)7-12/h2-4,7,9H,5-6,8,10-11,19H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 333.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 120805349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).