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

C16H21N3O4S — CID 78457468

IUPACethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2CC(C)NC(=O)N2)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-23-15(21)11-4-6-12(7-5-11)18-13(20)9-24-14-8-10(2)17-16(22)19-14/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyFETPZYZLMCSWSU-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.95
Rot. Bonds6

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

ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 78457468) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID78457468
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2CC(C)NC(=O)N2)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-23-15(21)11-4-6-12(7-5-11)18-13(20)9-24-14-8-10(2)17-16(22)19-14/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyFETPZYZLMCSWSU-UHFFFAOYSA-N
XLogP1.95
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 78205791
ethyl 4-[[2-(2-methoxyethylamino)acetyl]amino]benzoate;hydrochloride
CID 119672462
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ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
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CID 73329168
ethyl 4-[[2-(3-oxopiperazin-2-yl)acetyl]amino]benzoate
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CID 2302545
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate (CID 78457468) is ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2CC(C)NC(=O)N2)cc1.
What is the InChIKey of ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is FETPZYZLMCSWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-23-15(21)11-4-6-12(7-5-11)18-13(20)9-24-14-8-10(2)17-16(22)19-14/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,20)(H2,17,19,22).
What are the key properties of ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 351.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 78457468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).