methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate

C12H21N3O3S — CID 106259044

IUPACmethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCC(CC)(CO)CNc1snc(N)c1C(=O)OC
InChIInChI=1S/C12H21N3O3S/c1-4-12(5-2,7-16)6-14-10-8(11(17)18-3)9(13)15-19-10/h14,16H,4-7H2,1-3H3,(H2,13,15)
InChIKeyHPVYBVSGKOWTBP-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.72
Rot. Bonds7

About methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate

methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate (PubChem CID 106259044) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
PubChem CID106259044
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCC(CC)(CO)CNc1snc(N)c1C(=O)OC
InChIInChI=1S/C12H21N3O3S/c1-4-12(5-2,7-16)6-14-10-8(11(17)18-3)9(13)15-19-10/h14,16H,4-7H2,1-3H3,(H2,13,15)
InChIKeyHPVYBVSGKOWTBP-UHFFFAOYSA-N
XLogP1.72
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259004
3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N-methyl-1,2-thiazole-4-carboxamide
CID 106259045
ethyl 3-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103383657
methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
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
3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N,N-dimethyl-1,2-thiazole-4-sulfonamide
CID 106259011
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 3-amino-5-[[2-(dimethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103382816
methyl 3-amino-5-[(4-ethylcyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383179
methyl 3-amino-5-[[3-oxo-3-(propylamino)propyl]amino]-1,2-thiazole-4-carboxylate
CID 103379325

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate (CID 106259044) is methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate is CCC(CC)(CO)CNc1snc(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
The InChIKey is HPVYBVSGKOWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-4-12(5-2,7-16)6-14-10-8(11(17)18-3)9(13)15-19-10/h14,16H,4-7H2,1-3H3,(H2,13,15).
What are the key properties of methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 106259044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).