methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate

C12H19N3O3S — CID 114162847

IUPACmethyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCCCC(N)=O)n1
InChIInChI=1S/C12H19N3O3S/c1-18-11(17)6-5-9-8-19-12(15-9)14-7-3-2-4-10(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUXJSBLOFHZXQHP-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.32
Rot. Bonds9

About methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 114162847) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID114162847
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCCCC(N)=O)n1
InChIInChI=1S/C12H19N3O3S/c1-18-11(17)6-5-9-8-19-12(15-9)14-7-3-2-4-10(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUXJSBLOFHZXQHP-UHFFFAOYSA-N
XLogP1.32
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-[2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazol-4-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate (CID 114162847) is methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCCCCC(N)=O)n1.
What is the InChIKey of methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is UXJSBLOFHZXQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-18-11(17)6-5-9-8-19-12(15-9)14-7-3-2-4-10(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 285.37 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 114162847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).