methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate

C12H21N3O2S — CID 43786715

IUPACmethyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
SMILESCCN(CC)c1ncc(CN[C@@H](C)C(=O)OC)s1
InChIInChI=1S/C12H21N3O2S/c1-5-15(6-2)12-14-8-10(18-12)7-13-9(3)11(16)17-4/h8-9,13H,5-7H2,1-4H3/t9-/m0/s1
InChIKeySDRYRJITMGPRPU-VIFPVBQESA-N
MW271.39 g/mol
LogP1.64
Rot. Bonds7

About methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate

methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate (PubChem CID 43786715) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
PubChem CID43786715
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namemethyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
SMILESCCN(CC)c1ncc(CN[C@@H](C)C(=O)OC)s1
InChIInChI=1S/C12H21N3O2S/c1-5-15(6-2)12-14-8-10(18-12)7-13-9(3)11(16)17-4/h8-9,13H,5-7H2,1-4H3/t9-/m0/s1
InChIKeySDRYRJITMGPRPU-VIFPVBQESA-N
XLogP1.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propionylamino)propanoate
CID 5103390
Methyl 2-(acetylamino)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 24776168
methyl (2R)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
CID 1716889
methyl (2S)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
CID 1716890
methyl (2S)-2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 1716891
methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 1716892
N,N-diethyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]-1,3-thiazol-2-amine
CID 61809300
5-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62750616
N-ethyl-5-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62752680
5-[(2-methoxyethylamino)methyl]-N-propyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62752862
N-cyclopropyl-5-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62753564
5-[(2-methoxyethylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62754413

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate (CID 43786715) is methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate is CCN(CC)c1ncc(CN[C@@H](C)C(=O)OC)s1.
What is the InChIKey of methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
The InChIKey is SDRYRJITMGPRPU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-15(6-2)12-14-8-10(18-12)7-13-9(3)11(16)17-4/h8-9,13H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate has a molecular weight of 271.39 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate is sourced from PubChem (CID 43786715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).