(3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one

C15H15F2N3OS — CID 97054621

IUPAC(3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one
SMILESCN(Cc1cscn1)[C@@H]1CCN(c2c(F)cccc2F)C1=O
InChIInChI=1S/C15H15F2N3OS/c1-19(7-10-8-22-9-18-10)13-5-6-20(15(13)21)14-11(16)3-2-4-12(14)17/h2-4,8-9,13H,5-7H2,1H3/t13-/m1/s1
InChIKeyBKZXIUJRGWEGRR-CYBMUJFWSA-N
MW323.37 g/mol
LogP2.66
Rot. Bonds4

About (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one

(3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one (PubChem CID 97054621) has the molecular formula C15H15F2N3OS and a molecular weight of 323.37 g/mol. Its IUPAC name is (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one
PubChem CID97054621
Molecular FormulaC15H15F2N3OS
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one
SMILESCN(Cc1cscn1)[C@@H]1CCN(c2c(F)cccc2F)C1=O
InChIInChI=1S/C15H15F2N3OS/c1-19(7-10-8-22-9-18-10)13-5-6-20(15(13)21)14-11(16)3-2-4-12(14)17/h2-4,8-9,13H,5-7H2,1H3/t13-/m1/s1
InChIKeyBKZXIUJRGWEGRR-CYBMUJFWSA-N
XLogP2.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,6-difluorophenyl)-3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]pyrrolidin-2-one
CID 97009592
2-[methyl(1,3-thiazol-4-ylmethyl)amino]cyclopentan-1-one
CID 62052814
(3R)-1-(2-fluorophenyl)-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrrolidin-2-one
CID 95623597
methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate
CID 129421825
methyl 3-[[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate
CID 71971972
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 79522285
4-[methyl(1,3-thiazol-4-ylmethyl)amino]cyclohexan-1-one
CID 79120259
3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 47406337
1-(4-chloro-3-fluorophenyl)-3-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-2-one
CID 84594888
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 120751933
(3R)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl-methylamino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 124619263
trans-(1R,2R)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]cyclopentan-1-ol
CID 102734625

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one?
The IUPAC name of (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one (CID 97054621) is (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one is CN(Cc1cscn1)[C@@H]1CCN(c2c(F)cccc2F)C1=O.
What is the InChIKey of (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one?
The InChIKey is BKZXIUJRGWEGRR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15F2N3OS/c1-19(7-10-8-22-9-18-10)13-5-6-20(15(13)21)14-11(16)3-2-4-12(14)17/h2-4,8-9,13H,5-7H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one?
(3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one has a molecular weight of 323.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,6-difluorophenyl)-3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyrrolidin-2-one is sourced from PubChem (CID 97054621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).