ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate

C13H18N4O3S — CID 106411445

IUPACethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(NCc2noc(C)n2)n1
InChIInChI=1S/C13H18N4O3S/c1-5-19-11(18)13(3,4)9-7-21-12(16-9)14-6-10-15-8(2)20-17-10/h7H,5-6H2,1-4H3,(H,14,16)
InChIKeyCCIMDHXVVRFPLM-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate

ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate (PubChem CID 106411445) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate
PubChem CID106411445
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(NCc2noc(C)n2)n1
InChIInChI=1S/C13H18N4O3S/c1-5-19-11(18)13(3,4)9-7-21-12(16-9)14-6-10-15-8(2)20-17-10/h7H,5-6H2,1-4H3,(H,14,16)
InChIKeyCCIMDHXVVRFPLM-UHFFFAOYSA-N
XLogP2.29
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-[(2-methoxy-2-methylpropyl)amino]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 104766936
ethyl 2-methyl-2-[2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
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ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate
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ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate
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ethyl 2-methyl-2-[2-(thiolan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103065161
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
2-methyl-2-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazol-4-yl]propanoic acid
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ethyl 2-methyl-2-[2-(2H-triazol-4-yl)-1,3-thiazol-4-yl]propanoate
CID 113369821
ethyl 2-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 113369946
ethyl 2-[2-(3-fluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 136813601
ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate
CID 104917814
methyl 2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]propanoate
CID 130537394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate (CID 106411445) is ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate is CCOC(=O)C(C)(C)c1csc(NCc2noc(C)n2)n1.
What is the InChIKey of ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is CCIMDHXVVRFPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-5-19-11(18)13(3,4)9-7-21-12(16-9)14-6-10-15-8(2)20-17-10/h7H,5-6H2,1-4H3,(H,14,16).
What are the key properties of ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 310.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 106411445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).