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

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 Name: 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
• Molecular Formula: C29H28F3N3O3S2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.15
• IUPAC Name: ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CNCc2cccnc2)cc1C
• InChI: 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
• InChIKey: VRJXNXMEXFAJCS-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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).