N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide

C13H20FN3O3S2 — CID 128974099

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C13H20FN3O3S2/c1-16(13(18)9-22(2,19)20)7-11-5-10(14)6-17(11)8-12-15-3-4-21-12/h3-4,10-11H,5-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyQBZLWCNKZMFQAV-QWRGUYRKSA-N
MW349.45 g/mol
LogP0.56
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide (PubChem CID 128974099) has the molecular formula C13H20FN3O3S2 and a molecular weight of 349.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
PubChem CID128974099
Molecular FormulaC13H20FN3O3S2
Molecular Weight349.45 g/mol
Exact Mass349.09
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C13H20FN3O3S2/c1-16(13(18)9-22(2,19)20)7-11-5-10(14)6-17(11)8-12-15-3-4-21-12/h3-4,10-11H,5-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyQBZLWCNKZMFQAV-QWRGUYRKSA-N
XLogP0.56
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide (CID 128974099) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
The InChIKey is QBZLWCNKZMFQAV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20FN3O3S2/c1-16(13(18)9-22(2,19)20)7-11-5-10(14)6-17(11)8-12-15-3-4-21-12/h3-4,10-11H,5-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide has a molecular weight of 349.45 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide is sourced from PubChem (CID 128974099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).