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

C16H18FN3OS — CID 118426768

IUPAC[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H]2CN)c(-c2ccccc2F)s1
InChIInChI=1S/C16H18FN3OS/c1-10-19-14(16(21)20-8-4-5-11(20)9-18)15(22-10)12-6-2-3-7-13(12)17/h2-3,6-7,11H,4-5,8-9,18H2,1H3/t11-/m0/s1
InChIKeyXQYZXGRYRWBRAE-NSHDSACASA-N
MW319.40 g/mol
LogP2.82
Rot. Bonds3

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

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118426768) has the molecular formula C16H18FN3OS and a molecular weight of 319.40 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118426768
Molecular FormulaC16H18FN3OS
Molecular Weight319.40 g/mol
Exact Mass319.12
IUPAC Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H]2CN)c(-c2ccccc2F)s1
InChIInChI=1S/C16H18FN3OS/c1-10-19-14(16(21)20-8-4-5-11(20)9-18)15(22-10)12-6-2-3-7-13(12)17/h2-3,6-7,11H,4-5,8-9,18H2,1H3/t11-/m0/s1
InChIKeyXQYZXGRYRWBRAE-NSHDSACASA-N
XLogP2.82
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
[2-(aminomethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119468293
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081765
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119632194
[2-(aminomethyl)azetidin-1-yl]-[5-(4-ethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67018323
[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 91118545
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 124573522
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 67157873
2-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 129025703
N-butan-2-yl-5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 110676745
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-5-methylthiophen-2-yl]methanone
CID 124696499
[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119631136

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118426768) is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC[C@H]2CN)c(-c2ccccc2F)s1.
What is the InChIKey of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is XQYZXGRYRWBRAE-NSHDSACASA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-10-19-14(16(21)20-8-4-5-11(20)9-18)15(22-10)12-6-2-3-7-13(12)17/h2-3,6-7,11H,4-5,8-9,18H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 319.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118426768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).