2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C25H22N4O2S2 — CID 1170238

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c(C)c1
InChIInChI=1S/C25H22N4O2S2/c1-16-11-12-18(17(2)13-16)26-14-23-27-28-25(31-23)32-15-24(30)29-19-7-3-5-9-21(19)33-22-10-6-4-8-20(22)29/h3-13,26H,14-15H2,1-2H3
InChIKeyDFYCYKHDDWVOIF-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.22
Rot. Bonds6

About 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1170238) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1170238
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c(C)c1
InChIInChI=1S/C25H22N4O2S2/c1-16-11-12-18(17(2)13-16)26-14-23-27-28-25(31-23)32-15-24(30)29-19-7-3-5-9-21(19)33-22-10-6-4-8-20(22)29/h3-13,26H,14-15H2,1-2H3
InChIKeyDFYCYKHDDWVOIF-UHFFFAOYSA-N
XLogP6.22
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1170238) is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is Cc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c(C)c1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is DFYCYKHDDWVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-16-11-12-18(17(2)13-16)26-14-23-27-28-25(31-23)32-15-24(30)29-19-7-3-5-9-21(19)33-22-10-6-4-8-20(22)29/h3-13,26H,14-15H2,1-2H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 474.61 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1170238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).