ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate

C16H21N3O4S — CID 78207869

IUPACethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NC(=O)CC(C)N2)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-7,10,16-17H,3,8-9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyYPJMFKWTQDDYMC-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.32
Rot. Bonds6

About ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 78207869) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID78207869
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NC(=O)CC(C)N2)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-7,10,16-17H,3,8-9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyYPJMFKWTQDDYMC-UHFFFAOYSA-N
XLogP1.32
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 78205791
ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate
CID 78457468
ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 78262212
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069
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CID 6975639
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
ethyl 4-[[2-(2-methoxyethylamino)acetyl]amino]benzoate;hydrochloride
CID 119672462
2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 78249510
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate (CID 78207869) is ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2NC(=O)CC(C)N2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YPJMFKWTQDDYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-7,10,16-17H,3,8-9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 351.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 78207869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).