methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate

C12H20N2O2S — CID 60675892

IUPACmethyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(C)c(C)s1
InChIInChI=1S/C12H20N2O2S/c1-9-10(2)17-12(14-9)13-8-6-4-5-7-11(15)16-3/h4-8H2,1-3H3,(H,13,14)
InChIKeyLNFLXCAIUIMGNT-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.91
Rot. Bonds7

About methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate

methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate (PubChem CID 60675892) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate
PubChem CID60675892
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(C)c(C)s1
InChIInChI=1S/C12H20N2O2S/c1-9-10(2)17-12(14-9)13-8-6-4-5-7-11(15)16-3/h4-8H2,1-3H3,(H,13,14)
InChIKeyLNFLXCAIUIMGNT-UHFFFAOYSA-N
XLogP2.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate (CID 60675892) is methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate is COC(=O)CCCCCNc1nc(C)c(C)s1.
What is the InChIKey of methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate?
The InChIKey is LNFLXCAIUIMGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9-10(2)17-12(14-9)13-8-6-4-5-7-11(15)16-3/h4-8H2,1-3H3,(H,13,14).
What are the key properties of methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate?
methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate has a molecular weight of 256.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]hexanoate is sourced from PubChem (CID 60675892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).