5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C32H36N2O3S — CID 139837948

IUPAC5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C(NC(C)c2ccc(C3CCCCC3)cc2)c2cccc(CC3SC(=O)NC3=O)c2)cc1
InChIInChI=1S/C32H36N2O3S/c1-21(23-11-13-25(14-12-23)24-8-4-3-5-9-24)33-30(26-15-17-28(37-2)18-16-26)27-10-6-7-22(19-27)20-29-31(35)34-32(36)38-29/h6-7,10-19,21,24,29-30,33H,3-5,8-9,20H2,1-2H3,(H,34,35,36)
InChIKeyPWHGHXYQJVHQKL-UHFFFAOYSA-N
MW528.72 g/mol
LogP7.08
Rot. Bonds9

About 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139837948) has the molecular formula C32H36N2O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID139837948
Molecular FormulaC32H36N2O3S
Molecular Weight528.72 g/mol
Exact Mass528.24
IUPAC Name5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C(NC(C)c2ccc(C3CCCCC3)cc2)c2cccc(CC3SC(=O)NC3=O)c2)cc1
InChIInChI=1S/C32H36N2O3S/c1-21(23-11-13-25(14-12-23)24-8-4-3-5-9-24)33-30(26-15-17-28(37-2)18-16-26)27-10-6-7-22(19-27)20-29-31(35)34-32(36)38-29/h6-7,10-19,21,24,29-30,33H,3-5,8-9,20H2,1-2H3,(H,34,35,36)
InChIKeyPWHGHXYQJVHQKL-UHFFFAOYSA-N
XLogP7.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139837948) is 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C(NC(C)c2ccc(C3CCCCC3)cc2)c2cccc(CC3SC(=O)NC3=O)c2)cc1.
What is the InChIKey of 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PWHGHXYQJVHQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3S/c1-21(23-11-13-25(14-12-23)24-8-4-3-5-9-24)33-30(26-15-17-28(37-2)18-16-26)27-10-6-7-22(19-27)20-29-31(35)34-32(36)38-29/h6-7,10-19,21,24,29-30,33H,3-5,8-9,20H2,1-2H3,(H,34,35,36).
What are the key properties of 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 528.72 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).