ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate

C30H36F3N3O3S2 — CID 21109497

IUPACethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CC(C)NC(C)C2)cc1C
InChIInChI=1S/C30H36F3N3O3S2/c1-6-38-29(37)21(5)39-26-12-11-24(13-18(26)2)40-17-27-25(16-36-14-19(3)34-20(4)15-36)35-28(41-27)22-7-9-23(10-8-22)30(31,32)33/h7-13,19-21,34H,6,14-17H2,1-5H3
InChIKeyLEVXBGAWOFPIAQ-UHFFFAOYSA-N
MW607.76 g/mol
LogP6.94
Rot. Bonds10

About ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate

ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate (PubChem CID 21109497) has the molecular formula C30H36F3N3O3S2 and a molecular weight of 607.76 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
PubChem CID21109497
Molecular FormulaC30H36F3N3O3S2
Molecular Weight607.76 g/mol
Exact Mass607.22
IUPAC Nameethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CC(C)NC(C)C2)cc1C
InChIInChI=1S/C30H36F3N3O3S2/c1-6-38-29(37)21(5)39-26-12-11-24(13-18(26)2)40-17-27-25(16-36-14-19(3)34-20(4)15-36)35-28(41-27)22-7-9-23(10-8-22)30(31,32)33/h7-13,19-21,34H,6,14-17H2,1-5H3
InChIKeyLEVXBGAWOFPIAQ-UHFFFAOYSA-N
XLogP6.94
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate (CID 21109497) is ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CC(C)NC(C)C2)cc1C.
What is the InChIKey of ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The InChIKey is LEVXBGAWOFPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O3S2/c1-6-38-29(37)21(5)39-26-12-11-24(13-18(26)2)40-17-27-25(16-36-14-19(3)34-20(4)15-36)35-28(41-27)22-7-9-23(10-8-22)30(31,32)33/h7-13,19-21,34H,6,14-17H2,1-5H3.
What are the key properties of ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate has a molecular weight of 607.76 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate is sourced from PubChem (CID 21109497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).