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

C13H23N3O2S — CID 103383798

IUPACmethyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
SMILESCCCCCCCCNc1snc(N)c1C(=O)OC
InChIInChI=1S/C13H23N3O2S/c1-3-4-5-6-7-8-9-15-12-10(13(17)18-2)11(14)16-19-12/h15H,3-9H2,1-2H3,(H2,14,16)
InChIKeyOIXXXPRCMRPLMZ-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.28
Rot. Bonds9

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

methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103383798) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
PubChem CID103383798
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
SMILESCCCCCCCCNc1snc(N)c1C(=O)OC
InChIInChI=1S/C13H23N3O2S/c1-3-4-5-6-7-8-9-15-12-10(13(17)18-2)11(14)16-19-12/h15H,3-9H2,1-2H3,(H2,14,16)
InChIKeyOIXXXPRCMRPLMZ-UHFFFAOYSA-N
XLogP3.28
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
methyl 3-amino-5-[[3-oxo-3-(propylamino)propyl]amino]-1,2-thiazole-4-carboxylate
CID 103379325
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
CID 103382532
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
CID 103383128
methyl 3-amino-5-[[2-(dimethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103382816
3-amino-5-(3-methoxypropylamino)-1,2-thiazole-4-carboxamide
CID 103382771
methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259044
methyl 3-amino-5-[(4-ethylcyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383179
methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate
CID 106434242

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate (CID 103383798) is methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate is CCCCCCCCNc1snc(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is OIXXXPRCMRPLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-4-5-6-7-8-9-15-12-10(13(17)18-2)11(14)16-19-12/h15H,3-9H2,1-2H3,(H2,14,16).
What are the key properties of methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 285.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103383798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).