methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H28N2O3S — CID 3888215

IUPACmethyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCC(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C17H28N2O3S/c1-5-6-7-8-16(20)19(10-9-13(2)3)11-15-18-14(12-23-15)17(21)22-4/h12-13H,5-11H2,1-4H3
InChIKeyQWNRCQOAGZLMBV-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.88
Rot. Bonds10

About methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3888215) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3888215
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Namemethyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCC(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C17H28N2O3S/c1-5-6-7-8-16(20)19(10-9-13(2)3)11-15-18-14(12-23-15)17(21)22-4/h12-13H,5-11H2,1-4H3
InChIKeyQWNRCQOAGZLMBV-UHFFFAOYSA-N
XLogP3.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3625106
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262
2-[[decanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4660175
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
methyl 2-[[propyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5034385
methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3888215) is methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCC(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QWNRCQOAGZLMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-5-6-7-8-16(20)19(10-9-13(2)3)11-15-18-14(12-23-15)17(21)22-4/h12-13H,5-11H2,1-4H3.
What are the key properties of methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 340.49 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3888215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).