2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C25H30N4O5S — CID 92654367

IUPAC2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCNC(C)=O)cc1
InChIInChI=1S/C25H30N4O5S/c1-4-14-34-20-10-8-18(9-11-20)27-23(31)16-22-24(32)29(19-6-5-7-21(15-19)33-3)25(35)28(22)13-12-26-17(2)30/h5-11,15,22H,4,12-14,16H2,1-3H3,(H,26,30)(H,27,31)/t22-/m1/s1
InChIKeyMWNSDVWJPDSWSJ-JOCHJYFZSA-N
MW498.61 g/mol
LogP2.95
Rot. Bonds11

About 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 92654367) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
PubChem CID92654367
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCNC(C)=O)cc1
InChIInChI=1S/C25H30N4O5S/c1-4-14-34-20-10-8-18(9-11-20)27-23(31)16-22-24(32)29(19-6-5-7-21(15-19)33-3)25(35)28(22)13-12-26-17(2)30/h5-11,15,22H,4,12-14,16H2,1-3H3,(H,26,30)(H,27,31)/t22-/m1/s1
InChIKeyMWNSDVWJPDSWSJ-JOCHJYFZSA-N
XLogP2.95
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.95
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

2-[3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 46505509
2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 46505383
2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654245
2-[1-(4-methoxyphenyl)-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 4304373
2-[1-(3-methoxyphenyl)-3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 17118472
2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 4684498
2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3624406
N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 92654410
N-(4-methoxyphenyl)-2-[(4R)-1-(3-methoxyphenyl)-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 92654433
ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 92654215
2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 98182706
2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 98185288

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The IUPAC name of 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 92654367) is 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCNC(C)=O)cc1.
What is the InChIKey of 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The InChIKey is MWNSDVWJPDSWSJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-4-14-34-20-10-8-18(9-11-20)27-23(31)16-22-24(32)29(19-6-5-7-21(15-19)33-3)25(35)28(22)13-12-26-17(2)30/h5-11,15,22H,4,12-14,16H2,1-3H3,(H,26,30)(H,27,31)/t22-/m1/s1.
What are the key properties of 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 498.61 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-(2-acetamidoethyl)-1-(3-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 92654367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).