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

C14H20FN3S — CID 128974319

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine
SMILESCC#CCN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H20FN3S/c1-3-4-6-17(2)10-13-8-12(15)9-18(13)11-14-16-5-7-19-14/h5,7,12-13H,6,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyGUZUJDYWWHLEQA-STQMWFEESA-N
MW281.40 g/mol
LogP2.01
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine (PubChem CID 128974319) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine
PubChem CID128974319
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine
SMILESCC#CCN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H20FN3S/c1-3-4-6-17(2)10-13-8-12(15)9-18(13)11-14-16-5-7-19-14/h5,7,12-13H,6,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyGUZUJDYWWHLEQA-STQMWFEESA-N
XLogP2.01
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-Pyrrolidin-1-ylprop-1-ynyl)-1,3-thiazole
CID 10313490
2-[[2,6-Dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 121523877
2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole
CID 175997631
3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium
CID 11733890
N-(1,3-thiazol-2-ylmethyl)-N-(2,2,2-trifluoroethyl)cyclobutanamine
CID 75434559
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
CID 100749912
[(2S,4S)-4-fluoro-1-[(1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 119030864
{[(2S,4S)-4-fluoro-1-[(1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]methyl}(methyl)amine, cis
CID 119030865
1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 120857657
2-[[(2S,4S)-4-fluoro-2-[[methyl(sulfamoyl)amino]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 121526585
1-cyclopropyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 121537727
N-(dimethylsulfamoyl)-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 121543577

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-methylbut-2-yn-1-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine (CID 128974319) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine is CC#CCN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine?
The InChIKey is GUZUJDYWWHLEQA-STQMWFEESA-N. The full InChI is InChI=1S/C14H20FN3S/c1-3-4-6-17(2)10-13-8-12(15)9-18(13)11-14-16-5-7-19-14/h5,7,12-13H,6,8-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbut-2-yn-1-amine has a molecular weight of 281.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylbut-2-yn-1-amine is sourced from PubChem (CID 128974319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).