1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine

C15H20FN3S2 — CID 128970862

IUPAC1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESCN(Cc1cncs1)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H20FN3S2/c1-18(9-15-6-17-11-21-15)8-13-5-12(16)7-19(13)10-14-3-2-4-20-14/h2-4,6,11-13H,5,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyAUFWUKYWKJYMDY-STQMWFEESA-N
MW325.48 g/mol
LogP3.25
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine

1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine (PubChem CID 128970862) has the molecular formula C15H20FN3S2 and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine
PubChem CID128970862
Molecular FormulaC15H20FN3S2
Molecular Weight325.48 g/mol
Exact Mass325.11
IUPAC Name1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESCN(Cc1cncs1)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H20FN3S2/c1-18(9-15-6-17-11-21-15)8-13-5-12(16)7-19(13)10-14-3-2-4-20-14/h2-4,6,11-13H,5,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyAUFWUKYWKJYMDY-STQMWFEESA-N
XLogP3.25
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Thienyl)-5-methylthiazole
CID 10035242
methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate
CID 96936619
2-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 99928325
N-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 173218888
5-[[4-[(1S)-1-thiophen-3-ylethyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 100687668
5-[[4-[(1R)-1-thiophen-3-ylethyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 100687685
Thiophen-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106782967
N-[thiophen-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106782968
N-[thiophen-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106782969
2-Thiophen-2-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783156
N-methyl-2-thiophen-2-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783157
N-ethyl-2-thiophen-2-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783158

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine (CID 128970862) is 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine is CN(Cc1cncs1)C[C@@H]1C[C@H](F)CN1Cc1cccs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine?
The InChIKey is AUFWUKYWKJYMDY-STQMWFEESA-N. The full InChI is InChI=1S/C15H20FN3S2/c1-18(9-15-6-17-11-21-15)8-13-5-12(16)7-19(13)10-14-3-2-4-20-14/h2-4,6,11-13H,5,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine has a molecular weight of 325.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine is sourced from PubChem (CID 128970862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).