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

C12H21N3O2S — CID 43774691

IUPACmethyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
SMILESCCN(CC)c1ncc(CNCCC(=O)OC)s1
InChIInChI=1S/C12H21N3O2S/c1-4-15(5-2)12-14-9-10(18-12)8-13-7-6-11(16)17-3/h9,13H,4-8H2,1-3H3
InChIKeyXWZNNQFWZTTZDX-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.64
Rot. Bonds8

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

methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate (PubChem CID 43774691) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
PubChem CID43774691
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namemethyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
SMILESCCN(CC)c1ncc(CNCCC(=O)OC)s1
InChIInChI=1S/C12H21N3O2S/c1-4-15(5-2)12-14-9-10(18-12)8-13-7-6-11(16)17-3/h9,13H,4-8H2,1-3H3
InChIKeyXWZNNQFWZTTZDX-UHFFFAOYSA-N
XLogP1.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate (CID 43774691) is methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate is CCN(CC)c1ncc(CNCCC(=O)OC)s1.
What is the InChIKey of methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
The InChIKey is XWZNNQFWZTTZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-15(5-2)12-14-9-10(18-12)8-13-7-6-11(16)17-3/h9,13H,4-8H2,1-3H3.
What are the key properties of methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate?
methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate has a molecular weight of 271.39 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate is sourced from PubChem (CID 43774691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).