methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate

C9H14N2O2S — CID 62758335

IUPACmethyl 4-(1,3-thiazol-5-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1cncs1
InChIInChI=1S/C9H14N2O2S/c1-13-9(12)3-2-4-10-5-8-6-11-7-14-8/h6-7,10H,2-5H2,1H3
InChIKeyQDDXJOKEXULFPT-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.19
Rot. Bonds6

About methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate

methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate (PubChem CID 62758335) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-thiazol-5-ylmethylamino)butanoate
PubChem CID62758335
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl 4-(1,3-thiazol-5-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1cncs1
InChIInChI=1S/C9H14N2O2S/c1-13-9(12)3-2-4-10-5-8-6-11-7-14-8/h6-7,10H,2-5H2,1H3
InChIKeyQDDXJOKEXULFPT-UHFFFAOYSA-N
XLogP1.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.19
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 methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate?
The IUPAC name of methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate (CID 62758335) is methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate is COC(=O)CCCNCc1cncs1.
What is the InChIKey of methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate?
The InChIKey is QDDXJOKEXULFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-13-9(12)3-2-4-10-5-8-6-11-7-14-8/h6-7,10H,2-5H2,1H3.
What are the key properties of methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate?
methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate has a molecular weight of 214.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-thiazol-5-ylmethylamino)butanoate is sourced from PubChem (CID 62758335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).