1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H21N5O3S — CID 171988460

IUPAC1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2noc(Cn3cc(C=C4C(=O)N(C)C(=S)N(C)C4=O)c4ccccc43)n2)cc1
InChIInChI=1S/C25H21N5O3S/c1-15-8-10-16(11-9-15)22-26-21(33-27-22)14-30-13-17(18-6-4-5-7-20(18)30)12-19-23(31)28(2)25(34)29(3)24(19)32/h4-13H,14H2,1-3H3
InChIKeyLUEBLFRMUBBPKU-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.65
Rot. Bonds4

About 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 171988460) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID171988460
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2noc(Cn3cc(C=C4C(=O)N(C)C(=S)N(C)C4=O)c4ccccc43)n2)cc1
InChIInChI=1S/C25H21N5O3S/c1-15-8-10-16(11-9-15)22-26-21(33-27-22)14-30-13-17(18-6-4-5-7-20(18)30)12-19-23(31)28(2)25(34)29(3)24(19)32/h4-13H,14H2,1-3H3
InChIKeyLUEBLFRMUBBPKU-UHFFFAOYSA-N
XLogP3.65
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 988099
5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 73212766
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 162779322
10-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one
CID 118796680
1-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
CID 53086934
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 134042332
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methanol
CID 66397796
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714405
1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126208940

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 171988460) is 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(-c2noc(Cn3cc(C=C4C(=O)N(C)C(=S)N(C)C4=O)c4ccccc43)n2)cc1.
What is the InChIKey of 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LUEBLFRMUBBPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-15-8-10-16(11-9-15)22-26-21(33-27-22)14-30-13-17(18-6-4-5-7-20(18)30)12-19-23(31)28(2)25(34)29(3)24(19)32/h4-13H,14H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 471.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 171988460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).