ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate

C29H28F3N3O3S2 — CID 91282373

IUPACethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CNCc2cccnc2)cc1C
InChIInChI=1S/C29H28F3N3O3S2/c1-3-37-27(36)17-38-25-11-10-23(13-19(25)2)39-18-26-24(16-34-15-20-5-4-12-33-14-20)35-28(40-26)21-6-8-22(9-7-21)29(30,31)32/h4-14,34H,3,15-18H2,1-2H3
InChIKeyVRJXNXMEXFAJCS-UHFFFAOYSA-N
MW587.69 g/mol
LogP7.06
Rot. Bonds12

About ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate

ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 91282373) has the molecular formula C29H28F3N3O3S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID91282373
Molecular FormulaC29H28F3N3O3S2
Molecular Weight587.69 g/mol
Exact Mass587.15
IUPAC Nameethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CNCc2cccnc2)cc1C
InChIInChI=1S/C29H28F3N3O3S2/c1-3-37-27(36)17-38-25-11-10-23(13-19(25)2)39-18-26-24(16-34-15-20-5-4-12-33-14-20)35-28(40-26)21-6-8-22(9-7-21)29(30,31)32/h4-14,34H,3,15-18H2,1-2H3
InChIKeyVRJXNXMEXFAJCS-UHFFFAOYSA-N
XLogP7.06
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 91282373) is ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CNCc2cccnc2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is VRJXNXMEXFAJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S2/c1-3-37-27(36)17-38-25-11-10-23(13-19(25)2)39-18-26-24(16-34-15-20-5-4-12-33-14-20)35-28(40-26)21-6-8-22(9-7-21)29(30,31)32/h4-14,34H,3,15-18H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 587.69 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 91282373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).