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

C13H22N2O2S — CID 113336783

IUPACmethyl 2-(octylamino)-1,3-thiazole-5-carboxylate
SMILESCCCCCCCCNc1ncc(C(=O)OC)s1
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-6-7-8-9-14-13-15-10-11(18-13)12(16)17-2/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyPYBOSXXZWUEFTA-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.70
Rot. Bonds9

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

methyl 2-(octylamino)-1,3-thiazole-5-carboxylate (PubChem CID 113336783) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 2-(octylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(octylamino)-1,3-thiazole-5-carboxylate
PubChem CID113336783
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Namemethyl 2-(octylamino)-1,3-thiazole-5-carboxylate
SMILESCCCCCCCCNc1ncc(C(=O)OC)s1
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-6-7-8-9-14-13-15-10-11(18-13)12(16)17-2/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyPYBOSXXZWUEFTA-UHFFFAOYSA-N
XLogP3.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.70
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

2-(octylamino)-1,3-thiazole-5-carboxylic acid
CID 115565235
methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
CID 80571028
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 106241505
methyl 2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571434
methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
CID 80569027
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694
1-[2-(propylamino)-1,3-thiazol-5-yl]ethanone
CID 58688654
methyl 2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 80571719
methyl 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 113405769
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
CID 106006404
2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
CID 80571247
methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571687

Frequently Asked Questions

What is the IUPAC name of methyl 2-(octylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(octylamino)-1,3-thiazole-5-carboxylate (CID 113336783) is methyl 2-(octylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(octylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(octylamino)-1,3-thiazole-5-carboxylate is CCCCCCCCNc1ncc(C(=O)OC)s1.
What is the InChIKey of methyl 2-(octylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is PYBOSXXZWUEFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-4-5-6-7-8-9-14-13-15-10-11(18-13)12(16)17-2/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-(octylamino)-1,3-thiazole-5-carboxylate?
methyl 2-(octylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(octylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 113336783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).