2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one

C25H29N3O3S — CID 56946864

IUPAC2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C2SCC(=O)N2CCCC(C)Nc2cc(OC)cc3cccnc23)cc1
InChIInChI=1S/C25H29N3O3S/c1-17(27-22-15-21(31-3)14-19-7-4-12-26-24(19)22)6-5-13-28-23(29)16-32-25(28)18-8-10-20(30-2)11-9-18/h4,7-12,14-15,17,25,27H,5-6,13,16H2,1-3H3
InChIKeyYIHNXWFLEFVPAR-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.11
Rot. Bonds9

About 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one

2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one (PubChem CID 56946864) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one
PubChem CID56946864
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C2SCC(=O)N2CCCC(C)Nc2cc(OC)cc3cccnc23)cc1
InChIInChI=1S/C25H29N3O3S/c1-17(27-22-15-21(31-3)14-19-7-4-12-26-24(19)22)6-5-13-28-23(29)16-32-25(28)18-8-10-20(30-2)11-9-18/h4,7-12,14-15,17,25,27H,5-6,13,16H2,1-3H3
InChIKeyYIHNXWFLEFVPAR-UHFFFAOYSA-N
XLogP5.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one (CID 56946864) is 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one is COc1ccc(C2SCC(=O)N2CCCC(C)Nc2cc(OC)cc3cccnc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one?
The InChIKey is YIHNXWFLEFVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17(27-22-15-21(31-3)14-19-7-4-12-26-24(19)22)6-5-13-28-23(29)16-32-25(28)18-8-10-20(30-2)11-9-18/h4,7-12,14-15,17,25,27H,5-6,13,16H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one?
2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one has a molecular weight of 451.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 56946864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).