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

C13H21N3O2S — CID 103383128

IUPACmethyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCC1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-18-13(17)10-11(14)16-19-12(10)15-8-7-9-5-3-2-4-6-9/h9,15H,2-8H2,1H3,(H2,14,16)
InChIKeyQHBXCISERMAQMG-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.89
Rot. Bonds5

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

methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103383128) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
PubChem CID103383128
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCC1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-18-13(17)10-11(14)16-19-12(10)15-8-7-9-5-3-2-4-6-9/h9,15H,2-8H2,1H3,(H2,14,16)
InChIKeyQHBXCISERMAQMG-UHFFFAOYSA-N
XLogP2.89
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate (CID 103383128) is methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCCC1CCCCC1.
What is the InChIKey of methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is QHBXCISERMAQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-18-13(17)10-11(14)16-19-12(10)15-8-7-9-5-3-2-4-6-9/h9,15H,2-8H2,1H3,(H2,14,16).
What are the key properties of methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103383128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).