4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione

C28H30N4O4S — CID 144678867

IUPAC4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCc2nc3ccc(Oc4ccc(NC(C)C)cc4)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C25H27N3O2.C3H3NO2S/c1-17(2)26-19-7-11-21(12-8-19)30-22-13-14-23-24(15-22)28(4)25(27-23)16-29-20-9-5-18(3)6-10-20;5-2-1-7-3(6)4-2/h5-15,17,26H,16H2,1-4H3;1H2,(H,4,5,6)
InChIKeyGUIYDAVNZDYCHB-UHFFFAOYSA-N
MW518.64 g/mol
LogP6.04
Rot. Bonds7

About 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione

4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione (PubChem CID 144678867) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione
PubChem CID144678867
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCc2nc3ccc(Oc4ccc(NC(C)C)cc4)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C25H27N3O2.C3H3NO2S/c1-17(2)26-19-7-11-21(12-8-19)30-22-13-14-23-24(15-22)28(4)25(27-23)16-29-20-9-5-18(3)6-10-20;5-2-1-7-3(6)4-2/h5-15,17,26H,16H2,1-4H3;1H2,(H,4,5,6)
InChIKeyGUIYDAVNZDYCHB-UHFFFAOYSA-N
XLogP6.04
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione
CID 144678944
3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline
CID 144678945
5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10186152
5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol
CID 144678912
6-(2,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole
CID 144679006
N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide
CID 18537565
1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea
CID 10167909
4-[3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenyl]morpholine
CID 144678920
5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 86758444
5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 158315111
(5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 158352820
5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 158315106

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione?
The IUPAC name of 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione (CID 144678867) is 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione?
The canonical SMILES for 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione is Cc1ccc(OCc2nc3ccc(Oc4ccc(NC(C)C)cc4)cc3n2C)cc1.O=C1CSC(=O)N1.
What is the InChIKey of 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione?
The InChIKey is GUIYDAVNZDYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.C3H3NO2S/c1-17(2)26-19-7-11-21(12-8-19)30-22-13-14-23-24(15-22)28(4)25(27-23)16-29-20-9-5-18(3)6-10-20;5-2-1-7-3(6)4-2/h5-15,17,26H,16H2,1-4H3;1H2,(H,4,5,6).
What are the key properties of 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione?
4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione has a molecular weight of 518.64 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144678867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).