methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate

C10H17N3O4S — CID 114212341

IUPACmethyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate
SMILESCOCCC(CO)Nc1snc(N)c1C(=O)OC
InChIInChI=1S/C10H17N3O4S/c1-16-4-3-6(5-14)12-9-7(10(15)17-2)8(11)13-18-9/h6,12,14H,3-5H2,1-2H3,(H2,11,13)
InChIKeyDOCBIKCLZHQREE-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.32
Rot. Bonds7

About methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate

methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate (PubChem CID 114212341) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate
PubChem CID114212341
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Namemethyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate
SMILESCOCCC(CO)Nc1snc(N)c1C(=O)OC
InChIInChI=1S/C10H17N3O4S/c1-16-4-3-6(5-14)12-9-7(10(15)17-2)8(11)13-18-9/h6,12,14H,3-5H2,1-2H3,(H2,11,13)
InChIKeyDOCBIKCLZHQREE-UHFFFAOYSA-N
XLogP0.32
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-5-(1-hydroxybutan-2-ylamino)-N-methyl-1,2-thiazole-4-carboxamide
CID 103382875
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259044
methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate
CID 103383916
2-[(3-amino-4-methoxy-1,2-thiazol-5-yl)amino]butan-1-ol
CID 103382876
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-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103383598
methyl 3-amino-5-[(4-ethylcyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383179
methyl 3-amino-5-(2-piperidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103378236

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate (CID 114212341) is methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate is COCCC(CO)Nc1snc(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The InChIKey is DOCBIKCLZHQREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-16-4-3-6(5-14)12-9-7(10(15)17-2)8(11)13-18-9/h6,12,14H,3-5H2,1-2H3,(H2,11,13).
What are the key properties of methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(1-hydroxy-4-methoxybutan-2-yl)amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 114212341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).