(3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one

C16H27N3OS2 — CID 129400934

IUPAC(3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one
SMILESCS[C@H](C)CC(=O)N1CC[C@H](CN(C)Cc2scnc2C)C1
InChIInChI=1S/C16H27N3OS2/c1-12(21-4)7-16(20)19-6-5-14(9-19)8-18(3)10-15-13(2)17-11-22-15/h11-12,14H,5-10H2,1-4H3/t12-,14-/m1/s1
InChIKeySRAUYRAWAZNWCD-TZMCWYRMSA-N
MW341.55 g/mol
LogP2.87
Rot. Bonds7

About (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one

(3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one (PubChem CID 129400934) has the molecular formula C16H27N3OS2 and a molecular weight of 341.55 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one
PubChem CID129400934
Molecular FormulaC16H27N3OS2
Molecular Weight341.55 g/mol
Exact Mass341.16
IUPAC Name(3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one
SMILESCS[C@H](C)CC(=O)N1CC[C@H](CN(C)Cc2scnc2C)C1
InChIInChI=1S/C16H27N3OS2/c1-12(21-4)7-16(20)19-6-5-14(9-19)8-18(3)10-15-13(2)17-11-22-15/h11-12,14H,5-10H2,1-4H3/t12-,14-/m1/s1
InChIKeySRAUYRAWAZNWCD-TZMCWYRMSA-N
XLogP2.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one with MolForge

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Related Compounds

1-[3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one
CID 128997032
2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 129400908
(2R)-2-hydroxy-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 129400927
[(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
1-[3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 128970710
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
(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 (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one?
The IUPAC name of (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one (CID 129400934) is (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one.
What is the SMILES notation for (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one?
The canonical SMILES for (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one is CS[C@H](C)CC(=O)N1CC[C@H](CN(C)Cc2scnc2C)C1.
What is the InChIKey of (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one?
The InChIKey is SRAUYRAWAZNWCD-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H27N3OS2/c1-12(21-4)7-16(20)19-6-5-14(9-19)8-18(3)10-15-13(2)17-11-22-15/h11-12,14H,5-10H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one?
(3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one has a molecular weight of 341.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-methylsulfanylbutan-1-one is sourced from PubChem (CID 129400934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).