[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone

C15H25N3OS — CID 124613378

IUPAC[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2sc(C)nc2CC(C)C)C1
InChIInChI=1S/C15H25N3OS/c1-10(2)7-13-14(20-11(3)17-13)15(19)18-6-5-12(9-18)8-16-4/h10,12,16H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyJJXXBMRTEIDWGI-LBPRGKRZSA-N
MW295.45 g/mol
LogP2.33
Rot. Bonds5

About [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone

[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone (PubChem CID 124613378) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
PubChem CID124613378
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2sc(C)nc2CC(C)C)C1
InChIInChI=1S/C15H25N3OS/c1-10(2)7-13-14(20-11(3)17-13)15(19)18-6-5-12(9-18)8-16-4/h10,12,16H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyJJXXBMRTEIDWGI-LBPRGKRZSA-N
XLogP2.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 124594351
[3-(methylamino)piperidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 119493981
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 124590623
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 124590625
(2-cyclopentyl-4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613261
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
(3-ethylthiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263358
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541192
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 103807604
(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 65209884
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540320
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 103887558

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone (CID 124613378) is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone is CNC[C@@H]1CCN(C(=O)c2sc(C)nc2CC(C)C)C1.
What is the InChIKey of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is JJXXBMRTEIDWGI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-10(2)7-13-14(20-11(3)17-13)15(19)18-6-5-12(9-18)8-16-4/h10,12,16H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 295.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 124613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).