methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate

C12H22N2O2S — CID 65035886

IUPACmethyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC1=NCC(C)CS1
InChIInChI=1S/C12H22N2O2S/c1-8(2)5-10(11(15)16-4)14-12-13-6-9(3)7-17-12/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyMRSQXJKKVSNKQW-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.90
Rot. Bonds4

About methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate

methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate (PubChem CID 65035886) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate
PubChem CID65035886
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Namemethyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC1=NCC(C)CS1
InChIInChI=1S/C12H22N2O2S/c1-8(2)5-10(11(15)16-4)14-12-13-6-9(3)7-17-12/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyMRSQXJKKVSNKQW-UHFFFAOYSA-N
XLogP1.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate (CID 65035886) is methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate is COC(=O)C(CC(C)C)NC1=NCC(C)CS1.
What is the InChIKey of methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate?
The InChIKey is MRSQXJKKVSNKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8(2)5-10(11(15)16-4)14-12-13-6-9(3)7-17-12/h8-10H,5-7H2,1-4H3,(H,13,14).
What are the key properties of methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate?
methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate has a molecular weight of 258.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate is sourced from PubChem (CID 65035886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).