methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C13H20N2O3S — CID 83039056

IUPACmethyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2CCOC(C)(C)C2)sc1C
InChIInChI=1S/C13H20N2O3S/c1-8-10(11(16)17-4)15-12(19-8)14-9-5-6-18-13(2,3)7-9/h9H,5-7H2,1-4H3,(H,14,15)
InChIKeyJNZUABFJYZDOMM-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.61
Rot. Bonds3

About methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 83039056) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID83039056
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC2CCOC(C)(C)C2)sc1C
InChIInChI=1S/C13H20N2O3S/c1-8-10(11(16)17-4)15-12(19-8)14-9-5-6-18-13(2,3)7-9/h9H,5-7H2,1-4H3,(H,14,15)
InChIKeyJNZUABFJYZDOMM-UHFFFAOYSA-N
XLogP2.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 83039056) is methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC2CCOC(C)(C)C2)sc1C.
What is the InChIKey of methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is JNZUABFJYZDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8-10(11(16)17-4)15-12(19-8)14-9-5-6-18-13(2,3)7-9/h9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 83039056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).