4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole

C12H21FN4O2S2 — CID 122140209

IUPAC4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCNS(=O)(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C12H21FN4O2S2/c1-9-15-11(8-20-9)6-17-5-10(13)4-12(17)7-16(3)21(18,19)14-2/h8,10,12,14H,4-7H2,1-3H3/t10-,12-/m0/s1
InChIKeyBGUIQXFNUUXUOI-JQWIXIFHSA-N
MW336.46 g/mol
LogP0.76
Rot. Bonds6

About 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole

4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 122140209) has the molecular formula C12H21FN4O2S2 and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID122140209
Molecular FormulaC12H21FN4O2S2
Molecular Weight336.46 g/mol
Exact Mass336.11
IUPAC Name4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCNS(=O)(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C12H21FN4O2S2/c1-9-15-11(8-20-9)6-17-5-10(13)4-12(17)7-16(3)21(18,19)14-2/h8,10,12,14H,4-7H2,1-3H3/t10-,12-/m0/s1
InChIKeyBGUIQXFNUUXUOI-JQWIXIFHSA-N
XLogP0.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole (CID 122140209) is 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole is CNS(=O)(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1csc(C)n1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is BGUIQXFNUUXUOI-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H21FN4O2S2/c1-9-15-11(8-20-9)6-17-5-10(13)4-12(17)7-16(3)21(18,19)14-2/h8,10,12,14H,4-7H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 336.46 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-2-[[methyl(methylsulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 122140209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).