methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate

C10H16N2O2S — CID 61043385

IUPACmethyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1nc(C)cs1
InChIInChI=1S/C10H16N2O2S/c1-8-7-15-9(12-8)6-11-5-3-4-10(13)14-2/h7,11H,3-6H2,1-2H3
InChIKeyOUYISZPWBCKHBJ-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.49
Rot. Bonds6

About methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate

methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate (PubChem CID 61043385) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
PubChem CID61043385
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Namemethyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1nc(C)cs1
InChIInChI=1S/C10H16N2O2S/c1-8-7-15-9(12-8)6-11-5-3-4-10(13)14-2/h7,11H,3-6H2,1-2H3
InChIKeyOUYISZPWBCKHBJ-UHFFFAOYSA-N
XLogP1.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.49
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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Related Compounds

4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 106844765
5-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
CID 107320377
2-[3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propoxy]ethanol
CID 103992433
N-[(4-methyl-1,3-thiazol-2-yl)methyl]hexan-1-amine
CID 61042868
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propane-1-sulfonamide
CID 104770025
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
2-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 80695663
N',N'-diethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propane-1,3-diamine
CID 78992525
methyl 2-[5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]thiophen-2-yl]acetate
CID 82895032
methyl 4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]butanoate
CID 54920768
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butan-2-ol
CID 78992704
N-[2-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]cyclopropanecarboxamide
CID 115633613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate (CID 61043385) is methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate is COC(=O)CCCNCc1nc(C)cs1.
What is the InChIKey of methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
The InChIKey is OUYISZPWBCKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-8-7-15-9(12-8)6-11-5-3-4-10(13)14-2/h7,11H,3-6H2,1-2H3.
What are the key properties of methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate has a molecular weight of 228.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate is sourced from PubChem (CID 61043385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).