1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H22FN3O3S2 — CID 134700574

IUPAC1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2nc(-c3ccc(F)cc3)cs2)C[C@H]1O
InChIInChI=1S/C17H22FN3O3S2/c1-20(2)26(23,24)11-13-7-21(8-16(13)22)9-17-19-15(10-25-17)12-3-5-14(18)6-4-12/h3-6,10,13,16,22H,7-9,11H2,1-2H3/t13-,16+/m0/s1
InChIKeyNNOKLSBLJXBHOP-XJKSGUPXSA-N
MW399.51 g/mol
LogP1.63
Rot. Bonds6

About 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134700574) has the molecular formula C17H22FN3O3S2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134700574
Molecular FormulaC17H22FN3O3S2
Molecular Weight399.51 g/mol
Exact Mass399.11
IUPAC Name1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2nc(-c3ccc(F)cc3)cs2)C[C@H]1O
InChIInChI=1S/C17H22FN3O3S2/c1-20(2)26(23,24)11-13-7-21(8-16(13)22)9-17-19-15(10-25-17)12-3-5-14(18)6-4-12/h3-6,10,13,16,22H,7-9,11H2,1-2H3/t13-,16+/m0/s1
InChIKeyNNOKLSBLJXBHOP-XJKSGUPXSA-N
XLogP1.63
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 135092286
N-(4-fluorophenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30463998
1-[(3R,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699783
1-[(3R,4R)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702513
4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
CID 70718779
2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780540
2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 71780187
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137313987
1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134707476
1-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 137345365
(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
CID 91778652

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134700574) is 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2nc(-c3ccc(F)cc3)cs2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is NNOKLSBLJXBHOP-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22FN3O3S2/c1-20(2)26(23,24)11-13-7-21(8-16(13)22)9-17-19-15(10-25-17)12-3-5-14(18)6-4-12/h3-6,10,13,16,22H,7-9,11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 399.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134700574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).