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

C15H24N2O3S — CID 3625106

IUPACmethyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCC(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C15H24N2O3S/c1-5-6-14(18)17(8-7-11(2)3)9-13-16-12(10-21-13)15(19)20-4/h10-11H,5-9H2,1-4H3
InChIKeyHSURQSLXWPETKN-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.10
Rot. Bonds8

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

methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3625106) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3625106
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Namemethyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCC(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C15H24N2O3S/c1-5-6-14(18)17(8-7-11(2)3)9-13-16-12(10-21-13)15(19)20-4/h10-11H,5-9H2,1-4H3
InChIKeyHSURQSLXWPETKN-UHFFFAOYSA-N
XLogP3.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
methyl 2-[[propyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5034385
methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7328603
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
methyl 2-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5018166
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198407
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3625106) is methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCC(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HSURQSLXWPETKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-5-6-14(18)17(8-7-11(2)3)9-13-16-12(10-21-13)15(19)20-4/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3625106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).