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

C22H26N4O5S2 — CID 85465513

IUPACethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1NC(=O)CC(CC(=O)NCc2cccs2)N1
InChIInChI=1S/C22H26N4O5S2/c1-2-31-21(30)16-7-3-4-8-17(16)25-20(29)13-33-22-24-14(11-19(28)26-22)10-18(27)23-12-15-6-5-9-32-15/h3-9,14,22,24H,2,10-13H2,1H3,(H,23,27)(H,25,29)(H,26,28)
InChIKeyLHRWBNMLKPXFLX-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.06
Rot. Bonds10

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

ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 85465513) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID85465513
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Nameethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1NC(=O)CC(CC(=O)NCc2cccs2)N1
InChIInChI=1S/C22H26N4O5S2/c1-2-31-21(30)16-7-3-4-8-17(16)25-20(29)13-33-22-24-14(11-19(28)26-22)10-18(27)23-12-15-6-5-9-32-15/h3-9,14,22,24H,2,10-13H2,1H3,(H,23,27)(H,25,29)(H,26,28)
InChIKeyLHRWBNMLKPXFLX-UHFFFAOYSA-N
XLogP2.06
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465528
2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465531
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465503
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465519
2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465573
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74611364
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 85465566
ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
CID 78207869
ethyl 2-[(6-oxopiperidine-3-carbonyl)amino]benzoate
CID 112729067
2-[(4-ethyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 78497102
N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide
CID 74912583
ethyl 2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 17224095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate (CID 85465513) is ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSC1NC(=O)CC(CC(=O)NCc2cccs2)N1.
What is the InChIKey of ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LHRWBNMLKPXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-2-31-21(30)16-7-3-4-8-17(16)25-20(29)13-33-22-24-14(11-19(28)26-22)10-18(27)23-12-15-6-5-9-32-15/h3-9,14,22,24H,2,10-13H2,1H3,(H,23,27)(H,25,29)(H,26,28).
What are the key properties of ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 490.61 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 85465513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).