N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide

C22H22N4O5S — CID 3493754

IUPACN-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(C=C2N=C(SC(C)C(=O)NC(N)=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C22H22N4O5S/c1-13(19(27)25-21(23)29)32-22-24-18(11-14-7-9-16(30-2)10-8-14)20(28)26(22)15-5-4-6-17(12-15)31-3/h4-13H,1-3H3,(H3,23,25,27,29)
InChIKeyGHAYYYMGBSRBNQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.76
Rot. Bonds6

About N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide

N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide (PubChem CID 3493754) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
PubChem CID3493754
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(C=C2N=C(SC(C)C(=O)NC(N)=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C22H22N4O5S/c1-13(19(27)25-21(23)29)32-22-24-18(11-14-7-9-16(30-2)10-8-14)20(28)26(22)15-5-4-6-17(12-15)31-3/h4-13H,1-3H3,(H3,23,25,27,29)
InChIKeyGHAYYYMGBSRBNQ-UHFFFAOYSA-N
XLogP2.76
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2619556
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
(2S)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7440083
N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 4240392
N-carbamoyl-2-[(4Z)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 6381026
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-methylpropylsulfanyl)imidazol-4-one
CID 2653374
2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 4812040
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
2-[(4Z)-1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 16507204
(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 16507206
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide (CID 3493754) is N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide is COc1ccc(C=C2N=C(SC(C)C(=O)NC(N)=O)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
The InChIKey is GHAYYYMGBSRBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-13(19(27)25-21(23)29)32-22-24-18(11-14-7-9-16(30-2)10-8-14)20(28)26(22)15-5-4-6-17(12-15)31-3/h4-13H,1-3H3,(H3,23,25,27,29).
What are the key properties of N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide has a molecular weight of 454.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3493754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).