3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione

C23H23N3O4S — CID 54445324

IUPAC3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCSc1ccc(C=c2[nH]c(=O)c(=Cc3ccc4c(c3)OCO4)[nH]c2=O)cc1
InChIInChI=1S/C23H23N3O4S/c1-26(2)9-10-31-17-6-3-15(4-7-17)11-18-22(27)25-19(23(28)24-18)12-16-5-8-20-21(13-16)30-14-29-20/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyWRBUMZDCEALHGH-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.10
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione

3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione (PubChem CID 54445324) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione
PubChem CID54445324
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCSc1ccc(C=c2[nH]c(=O)c(=Cc3ccc4c(c3)OCO4)[nH]c2=O)cc1
InChIInChI=1S/C23H23N3O4S/c1-26(2)9-10-31-17-6-3-15(4-7-17)11-18-22(27)25-19(23(28)24-18)12-16-5-8-20-21(13-16)30-14-29-20/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyWRBUMZDCEALHGH-UHFFFAOYSA-N
XLogP1.10
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione 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

(3Z,6Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]piperazine-2,5-dione
CID 70064864
3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 54386684
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one
CID 6914195
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 889118
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
CID 142671335
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione (CID 54445324) is 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione is CN(C)CCSc1ccc(C=c2[nH]c(=O)c(=Cc3ccc4c(c3)OCO4)[nH]c2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is WRBUMZDCEALHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-26(2)9-10-31-17-6-3-15(4-7-17)11-18-22(27)25-19(23(28)24-18)12-16-5-8-20-21(13-16)30-14-29-20/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione?
3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 437.52 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 54445324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).