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

C13H23N3O2S — CID 103380452

IUPACmethyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate
SMILESCCCCCN(c1snc(N)c1C(=O)OC)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-5-6-7-8-16(9(2)3)12-10(13(17)18-4)11(14)15-19-12/h9H,5-8H2,1-4H3,(H2,14,15)
InChIKeyXYVCGEGAEMIQIH-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.92
Rot. Bonds7

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

methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate (PubChem CID 103380452) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate
PubChem CID103380452
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate
SMILESCCCCCN(c1snc(N)c1C(=O)OC)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-5-6-7-8-16(9(2)3)12-10(13(17)18-4)11(14)15-19-12/h9H,5-8H2,1-4H3,(H2,14,15)
InChIKeyXYVCGEGAEMIQIH-UHFFFAOYSA-N
XLogP2.92
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-[ethyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate
CID 103381492
ethyl 3-amino-5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,2-thiazole-4-carboxylate
CID 103380533
methyl 3-amino-5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103379735
ethyl 3-amino-5-[cyclopropylmethyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate
CID 103380752
4-cyclopropylsulfonyl-5-N-pentyl-5-N-propan-2-yl-1,2-thiazole-3,5-diamine
CID 103349196
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798
5-N-pentyl-4-phenyl-5-N-propan-2-yl-1,2-thiazole-3,5-diamine
CID 103380451
3-amino-5-[butyl(ethyl)amino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103381391
3-amino-5-[butan-2-yl(2-methoxyethyl)amino]-N-methyl-1,2-thiazole-4-carboxamide
CID 103380561
methyl 3-amino-5-[cyclopropylmethyl(methyl)amino]-1,2-thiazole-4-carboxylate
CID 103379639
3-amino-5-[methyl(propyl)amino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103381563
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate (CID 103380452) is methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate is CCCCCN(c1snc(N)c1C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The InChIKey is XYVCGEGAEMIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-6-7-8-16(9(2)3)12-10(13(17)18-4)11(14)15-19-12/h9H,5-8H2,1-4H3,(H2,14,15).
What are the key properties of methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate has a molecular weight of 285.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[pentyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103380452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).