2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one

C15H25N3OS — CID 129400908

IUPAC2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ncsc1CN(C)C[C@@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C15H25N3OS/c1-11(2)15(19)18-6-5-13(8-18)7-17(4)9-14-12(3)16-10-20-14/h10-11,13H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyAGWXYHPEZSLLTF-ZDUSSCGKSA-N
MW295.45 g/mol
LogP2.39
Rot. Bonds5

About 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one

2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129400908) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID129400908
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ncsc1CN(C)C[C@@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C15H25N3OS/c1-11(2)15(19)18-6-5-13(8-18)7-17(4)9-14-12(3)16-10-20-14/h10-11,13H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyAGWXYHPEZSLLTF-ZDUSSCGKSA-N
XLogP2.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-hydroxy-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 129400927
1-[3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one
CID 128997032
(3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one
CID 129400934
[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129400860
(1,3-dimethylpyrazol-4-yl)-[3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]methanone
CID 129007520
(2-methyl-1H-imidazol-5-yl)-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]methanone
CID 129477463
[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129400871
6-methyl-3-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129400886
1-[3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 128970710
(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 129400802
(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1-carboxamide
CID 129429998
1-[(3R)-1-[(2R)-1-methoxypropan-2-yl]pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 100733850

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one (CID 129400908) is 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one is Cc1ncsc1CN(C)C[C@@H]1CCN(C(=O)C(C)C)C1.
What is the InChIKey of 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is AGWXYHPEZSLLTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-11(2)15(19)18-6-5-13(8-18)7-17(4)9-14-12(3)16-10-20-14/h10-11,13H,5-9H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 295.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129400908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).