methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate

C17H20N4O3S2 — CID 78118258

IUPACmethyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C17H20N4O3S2/c1-10(2)8-11(15(23)24-3)18-14(22)9-25-16-19-20-17-21(16)12-6-4-5-7-13(12)26-17/h4-7,10-11H,8-9H2,1-3H3,(H,18,22)
InChIKeyNISHFCFWUAXKDX-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.74
Rot. Bonds7

About methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate

methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate (PubChem CID 78118258) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
PubChem CID78118258
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Namemethyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C17H20N4O3S2/c1-10(2)8-11(15(23)24-3)18-14(22)9-25-16-19-20-17-21(16)12-6-4-5-7-13(12)26-17/h4-7,10-11H,8-9H2,1-3H3,(H,18,22)
InChIKeyNISHFCFWUAXKDX-UHFFFAOYSA-N
XLogP2.74
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate with MolForge

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Related Compounds

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
dimethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2383607
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
N-(3-methoxypropyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717885
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612814
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
N-(2,6-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 982625

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate (CID 78118258) is methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate?
The InChIKey is NISHFCFWUAXKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-10(2)8-11(15(23)24-3)18-14(22)9-25-16-19-20-17-21(16)12-6-4-5-7-13(12)26-17/h4-7,10-11H,8-9H2,1-3H3,(H,18,22).
What are the key properties of methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate?
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate has a molecular weight of 392.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate is sourced from PubChem (CID 78118258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).