methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate

C13H22N2O2S — CID 113307344

IUPACmethyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCCCC(C)C)sc1C
InChIInChI=1S/C13H22N2O2S/c1-9(2)7-5-6-8-14-13-15-11(10(3)18-13)12(16)17-4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyCOTVFBCIVISLMW-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.48
Rot. Bonds7

About methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate (PubChem CID 113307344) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate
PubChem CID113307344
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Namemethyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCCCC(C)C)sc1C
InChIInChI=1S/C13H22N2O2S/c1-9(2)7-5-6-8-14-13-15-11(10(3)18-13)12(16)17-4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyCOTVFBCIVISLMW-UHFFFAOYSA-N
XLogP3.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.48
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

methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 83117228
methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
CID 107817531
methyl 5-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]-1,3-thiazole-4-carboxylate
CID 115423500
methyl 2-[(2-methoxy-2-oxoethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423220
ethyl 5-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044664
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 106241502
methyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423035
methyl 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113307081
methyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,3-thiazole-4-carboxylate
CID 130179602
methyl 2-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 106543880
methyl 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423925
methyl 5-methyl-2-(3-methylpentan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 106331938

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate (CID 113307344) is methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCCCC(C)C)sc1C.
What is the InChIKey of methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is COTVFBCIVISLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)7-5-6-8-14-13-15-11(10(3)18-13)12(16)17-4/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113307344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).