ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate

C14H26N2O2S — CID 106251005

IUPACethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(CC)(CC)CS1
InChIInChI=1S/C14H26N2O2S/c1-4-14(5-2)10-16-13(19-11-14)15-9-7-8-12(17)18-6-3/h4-11H2,1-3H3,(H,15,16)
InChIKeyHXOWRSRHUCNLDU-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate

ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate (PubChem CID 106251005) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
PubChem CID106251005
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Nameethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(CC)(CC)CS1
InChIInChI=1S/C14H26N2O2S/c1-4-14(5-2)10-16-13(19-11-14)15-9-7-8-12(17)18-6-3/h4-11H2,1-3H3,(H,15,16)
InChIKeyHXOWRSRHUCNLDU-UHFFFAOYSA-N
XLogP2.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.83
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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Related Compounds

ethyl 3-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
CID 115361499
3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]-N-(2-methylpropyl)propanamide
CID 106251449
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
CID 115417070
ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
CID 80653247
ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
CID 60648615
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 4-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]butanoate
CID 80915400
ethyl 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]butanoate
CID 80843895
diethyl hexanedioate
CID 160747628
ethyl 4-[(3-ethylpyrrolidine-3-carbonyl)amino]butanoate
CID 64575036
ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate (CID 106251005) is ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate is CCOC(=O)CCCNC1=NCC(CC)(CC)CS1.
What is the InChIKey of ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
The InChIKey is HXOWRSRHUCNLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-4-14(5-2)10-16-13(19-11-14)15-9-7-8-12(17)18-6-3/h4-11H2,1-3H3,(H,15,16).
What are the key properties of ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate has a molecular weight of 286.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate is sourced from PubChem (CID 106251005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).