N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide

C20H20N4O5S — CID 2949994

IUPACN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
SMILESCOc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(OC)c3)C2=S)cc1
InChIInChI=1S/C20H20N4O5S/c1-28-14-8-6-13(7-9-14)23-19(27)16(11-17(21)25)24(20(23)30)22-18(26)12-4-3-5-15(10-12)29-2/h3-10,16H,11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyNRJSABLKSMYZMF-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.23
Rot. Bonds7

About N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide

N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide (PubChem CID 2949994) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
PubChem CID2949994
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC NameN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
SMILESCOc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(OC)c3)C2=S)cc1
InChIInChI=1S/C20H20N4O5S/c1-28-14-8-6-13(7-9-14)23-19(27)16(11-17(21)25)24(20(23)30)22-18(26)12-4-3-5-15(10-12)29-2/h3-10,16H,11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyNRJSABLKSMYZMF-UHFFFAOYSA-N
XLogP1.23
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-Carbamoylmethyl-4-oxo-3-phenyl-2-thioxo-imidazolidin-1-yl)-3-methoxy-benzamide
CID 3724414
N-[7-amino-1-[2-(4-carbamoylphenyl)ethylamino]-1,2-dioxoheptan-3-yl]-2-(4-methoxyphenyl)-8-(2-methylpropyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
CID 44314307
3-methoxy-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]benzohydrazide
CID 4030967
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2892595
N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-thioxo-4-imidazolidinyl]acetamide
CID 2892490
Ethyl 4-({[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-thioxoimidazolidin-4-yl]acetyl}amino)benzoate
CID 2961802
5-Benzyl-3-(4-methoxyphenyl)-2-thioxotetrahydro-4H-imidazol-4-one
CID 4003720
2-[1-ethyl-5-oxo-3-(2-phenylethyl)-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4235684
N-(3-methoxyphenyl)-6-oxo-1-phenyl-3-[(phenylcarbonyl)amino]-2-thioxohexahydropyrimidine-4-carboxamide
CID 4356964
(S)-3-methoxy-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577645
N-[5-Carbamoylmethyl-3-(4-methoxy-phenyl)-4-oxo-2-thioxo-imidazolidin-1-yl]-4-methoxy-benzamide
CID 4263717
2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3140563

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide (CID 2949994) is N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide is COc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(OC)c3)C2=S)cc1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
The InChIKey is NRJSABLKSMYZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-28-14-8-6-13(7-9-14)23-19(27)16(11-17(21)25)24(20(23)30)22-18(26)12-4-3-5-15(10-12)29-2/h3-10,16H,11H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide has a molecular weight of 428.47 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 2949994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).