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

C10H17N3O2S — CID 103382480

IUPACmethyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCC(C)C
InChIInChI=1S/C10H17N3O2S/c1-6(2)4-5-12-9-7(10(14)15-3)8(11)13-16-9/h6,12H,4-5H2,1-3H3,(H2,11,13)
InChIKeyHJRJOQQNIXDNCK-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.97
Rot. Bonds5

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

methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103382480) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
PubChem CID103382480
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Namemethyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCC(C)C
InChIInChI=1S/C10H17N3O2S/c1-6(2)4-5-12-9-7(10(14)15-3)8(11)13-16-9/h6,12H,4-5H2,1-3H3,(H2,11,13)
InChIKeyHJRJOQQNIXDNCK-UHFFFAOYSA-N
XLogP1.97
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
methyl 3-amino-5-[[2-(dimethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103382816
methyl 3-amino-5-[[3-oxo-3-(propylamino)propyl]amino]-1,2-thiazole-4-carboxylate
CID 103379325
methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
CID 103382532
methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
CID 103383128
methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259044
methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate
CID 106434242
methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103383598
methyl 3-amino-5-(2-morpholin-4-ylethylamino)-1,2-thiazole-4-carboxylate
CID 103382611

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate (CID 103382480) is methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCCC(C)C.
What is the InChIKey of methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is HJRJOQQNIXDNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-6(2)4-5-12-9-7(10(14)15-3)8(11)13-16-9/h6,12H,4-5H2,1-3H3,(H2,11,13).
What are the key properties of methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 243.33 g/mol, XLogP of 1.97, 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-(3-methylbutylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103382480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).