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

C16H18FN3OS — CID 124689082

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2csc(CN)n2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H18FN3OS/c1-10-5-6-20(15(10)11-3-2-4-12(17)7-11)16(21)13-9-22-14(8-18)19-13/h2-4,7,9-10,15H,5-6,8,18H2,1H3/t10-,15-/m1/s1
InChIKeyDDVQZPOQKQIVNG-MEBBXXQBSA-N
MW319.41 g/mol
LogP2.96
Rot. Bonds3

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 124689082) has the molecular formula C16H18FN3OS and a molecular weight of 319.41 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID124689082
Molecular FormulaC16H18FN3OS
Molecular Weight319.41 g/mol
Exact Mass319.12
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2csc(CN)n2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H18FN3OS/c1-10-5-6-20(15(10)11-3-2-4-12(17)7-11)16(21)13-9-22-14(8-18)19-13/h2-4,7,9-10,15H,5-6,8,18H2,1H3/t10-,15-/m1/s1
InChIKeyDDVQZPOQKQIVNG-MEBBXXQBSA-N
XLogP2.96
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124693173
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
CID 119889847
[2-(3-fluorophenyl)piperazin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120737603
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624
(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
CID 120636748
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119797155
3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 124740019
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 119800975
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119808005
1-[2-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97023664
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 66375874

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone (CID 124689082) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2csc(CN)n2)[C@H]1c1cccc(F)c1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is DDVQZPOQKQIVNG-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-10-5-6-20(15(10)11-3-2-4-12(17)7-11)16(21)13-9-22-14(8-18)19-13/h2-4,7,9-10,15H,5-6,8,18H2,1H3/t10-,15-/m1/s1.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 319.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 124689082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).