1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine

C11H16F3N3O2S2 — CID 138022851

IUPAC1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine
SMILESCS(=O)(=O)N1CCC[C@@H]1CNCc1csc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2S2/c1-21(18,19)17-4-2-3-9(17)6-15-5-8-7-20-10(16-8)11(12,13)14/h7,9,15H,2-6H2,1H3/t9-/m1/s1
InChIKeyZGDJDQNAFSQKEQ-SECBINFHSA-N
MW343.40 g/mol
LogP1.68
Rot. Bonds5

About 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine

1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine (PubChem CID 138022851) has the molecular formula C11H16F3N3O2S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine
PubChem CID138022851
Molecular FormulaC11H16F3N3O2S2
Molecular Weight343.40 g/mol
Exact Mass343.06
IUPAC Name1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine
SMILESCS(=O)(=O)N1CCC[C@@H]1CNCc1csc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2S2/c1-21(18,19)17-4-2-3-9(17)6-15-5-8-7-20-10(16-8)11(12,13)14/h7,9,15H,2-6H2,1H3/t9-/m1/s1
InChIKeyZGDJDQNAFSQKEQ-SECBINFHSA-N
XLogP1.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 47397823
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 53512876
1-methylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 53512877
N'-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide
CID 72868098
[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanamine
CID 119030853
N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-sulfonamide
CID 164631571
N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide
CID 164636592
2-(4,4-Difluoropyrrolidin-2-yl)-4-methyl-1,3-thiazole
CID 57486684
2-[(2R,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-1,3-thiazole
CID 57486722
2-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methyl-1,3-thiazole
CID 67452046
2-(4-Fluoropyrrolidin-2-yl)-4-methyl-1,3-thiazole
CID 76542275
1,1,1-trifluoro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pentane-2,3-diamine
CID 61803764

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine (CID 138022851) is 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine is CS(=O)(=O)N1CCC[C@@H]1CNCc1csc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine?
The InChIKey is ZGDJDQNAFSQKEQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H16F3N3O2S2/c1-21(18,19)17-4-2-3-9(17)6-15-5-8-7-20-10(16-8)11(12,13)14/h7,9,15H,2-6H2,1H3/t9-/m1/s1.
What are the key properties of 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine?
1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine has a molecular weight of 343.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]methanamine is sourced from PubChem (CID 138022851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).