2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C23H23F3N2O5S — CID 10006009

IUPAC2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3ccc(OC)c(OC)c3)s2)cc1OC
InChIInChI=1S/C23H23F3N2O5S/c1-12(13-6-8-15(30-2)17(10-13)32-4)27-21(29)19-20(23(24,25)26)28-22(34-19)14-7-9-16(31-3)18(11-14)33-5/h6-12H,1-5H3,(H,27,29)
InChIKeyMYWGKBQASKTSHT-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.35
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10006009) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID10006009
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3ccc(OC)c(OC)c3)s2)cc1OC
InChIInChI=1S/C23H23F3N2O5S/c1-12(13-6-8-15(30-2)17(10-13)32-4)27-21(29)19-20(23(24,25)26)28-22(34-19)14-7-9-16(31-3)18(11-14)33-5/h6-12H,1-5H3,(H,27,29)
InChIKeyMYWGKBQASKTSHT-UHFFFAOYSA-N
XLogP5.35
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10006009) is 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3ccc(OC)c(OC)c3)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is MYWGKBQASKTSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c1-12(13-6-8-15(30-2)17(10-13)32-4)27-21(29)19-20(23(24,25)26)28-22(34-19)14-7-9-16(31-3)18(11-14)33-5/h6-12H,1-5H3,(H,27,29).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).