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

C11H20N2O2S — CID 65035055

IUPACethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(C)CS1
InChIInChI=1S/C11H20N2O2S/c1-3-15-10(14)5-4-6-12-11-13-7-9(2)8-16-11/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyPNRHZYDEYSTPAL-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate (PubChem CID 65035055) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate
PubChem CID65035055
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Nameethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(C)CS1
InChIInChI=1S/C11H20N2O2S/c1-3-15-10(14)5-4-6-12-11-13-7-9(2)8-16-11/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyPNRHZYDEYSTPAL-UHFFFAOYSA-N
XLogP1.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.66
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 ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate (CID 65035055) is ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate is CCOC(=O)CCCNC1=NCC(C)CS1.
What is the InChIKey of ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
The InChIKey is PNRHZYDEYSTPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-15-10(14)5-4-6-12-11-13-7-9(2)8-16-11/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate?
ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate has a molecular weight of 244.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]butanoate is sourced from PubChem (CID 65035055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).