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

C12H22N2O2S — CID 106351515

IUPACethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC1=NC(C(C)C)CCS1
InChIInChI=1S/C12H22N2O2S/c1-5-16-11(15)9(4)13-12-14-10(8(2)3)6-7-17-12/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyIKPLNTJKZBLUIE-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds4

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

ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate (PubChem CID 106351515) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
PubChem CID106351515
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nameethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC1=NC(C(C)C)CCS1
InChIInChI=1S/C12H22N2O2S/c1-5-16-11(15)9(4)13-12-14-10(8(2)3)6-7-17-12/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyIKPLNTJKZBLUIE-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate (CID 106351515) is ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate is CCOC(=O)C(C)NC1=NC(C(C)C)CCS1.
What is the InChIKey of ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
The InChIKey is IKPLNTJKZBLUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-5-16-11(15)9(4)13-12-14-10(8(2)3)6-7-17-12/h8-10H,5-7H2,1-4H3,(H,13,14).
What are the key properties of ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate?
ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate has a molecular weight of 258.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate is sourced from PubChem (CID 106351515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).