5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one

C23H24N4O3S — CID 1474793

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one
SMILESCSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3S/c1-31-23-24-19(13-17-7-8-20-21(14-17)30-16-29-20)22(28)27(23)15-25-9-11-26(12-10-25)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyMZXZQTZQRSCZMZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.10
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one (PubChem CID 1474793) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one
PubChem CID1474793
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one
SMILESCSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3S/c1-31-23-24-19(13-17-7-8-20-21(14-17)30-16-29-20)22(28)27(23)15-25-9-11-26(12-10-25)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyMZXZQTZQRSCZMZ-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one
CID 5469482
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 46689245
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504225
5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 72693914
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244
4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
CID 2729860
4-[2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290831
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one
CID 25183925

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one (CID 1474793) is 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one is CSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one?
The InChIKey is MZXZQTZQRSCZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-31-23-24-19(13-17-7-8-20-21(14-17)30-16-29-20)22(28)27(23)15-25-9-11-26(12-10-25)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one has a molecular weight of 436.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one is sourced from PubChem (CID 1474793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).