propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate

C15H20N4O4S — CID 78485691

IUPACpropan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSC2NNCC(=O)N2)c1
InChIInChI=1S/C15H20N4O4S/c1-9(2)23-14(22)10-4-3-5-11(6-10)17-13(21)8-24-15-18-12(20)7-16-19-15/h3-6,9,15-16,19H,7-8H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyUGGSDGYYCADSBN-UHFFFAOYSA-N
MW352.42 g/mol
LogP0.43
Rot. Bonds6

About propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 78485691) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID78485691
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Namepropan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSC2NNCC(=O)N2)c1
InChIInChI=1S/C15H20N4O4S/c1-9(2)23-14(22)10-4-3-5-11(6-10)17-13(21)8-24-15-18-12(20)7-16-19-15/h3-6,9,15-16,19H,7-8H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyUGGSDGYYCADSBN-UHFFFAOYSA-N
XLogP0.43
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

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CID 78228858
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CID 78458136
2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 78458134
propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
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propan-2-yl 3-[[2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 46302834
propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
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CID 82030676
N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74527143
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732140
propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (CID 78485691) is propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSC2NNCC(=O)N2)c1.
What is the InChIKey of propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is UGGSDGYYCADSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-9(2)23-14(22)10-4-3-5-11(6-10)17-13(21)8-24-15-18-12(20)7-16-19-15/h3-6,9,15-16,19H,7-8H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 352.42 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 78485691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).