N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C21H23N3O4S — CID 1389904

IUPACN-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(CN2C(=S)N(C)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-23-20(26)18(12-19(25)22-15-6-10-17(28-3)11-7-15)24(21(23)29)13-14-4-8-16(27-2)9-5-14/h4-11,18H,12-13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyVGEAYIKFKHZFFI-SFHVURJKSA-N
MW413.50 g/mol
LogP2.66
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 1389904) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID1389904
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(CN2C(=S)N(C)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-23-20(26)18(12-19(25)22-15-6-10-17(28-3)11-7-15)24(21(23)29)13-14-4-8-16(27-2)9-5-14/h4-11,18H,12-13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyVGEAYIKFKHZFFI-SFHVURJKSA-N
XLogP2.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3756271
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659
2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4148396
N-(4-methoxyphenyl)-2-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3550562
2-[(4S)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 40922337
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4531717
N-(4-methoxyphenyl)-2-[1-methyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 53295974
N-(4-methoxyphenyl)-2-[(4R)-1-methyl-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 7291768
2-(3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)-N-(4-fluorophenyl)acetamide
CID 2892579
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 1389904) is N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CN2C(=S)N(C)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is VGEAYIKFKHZFFI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-23-20(26)18(12-19(25)22-15-6-10-17(28-3)11-7-15)24(21(23)29)13-14-4-8-16(27-2)9-5-14/h4-11,18H,12-13H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 1389904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).