N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide

C22H19F3N4O3S — CID 18564667

IUPACN-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nc3scc(CCNC(=O)c4cccc(C(F)(F)F)c4)n3n2)cc1OC
InChIInChI=1S/C22H19F3N4O3S/c1-31-17-7-6-13(11-18(17)32-2)19-27-21-29(28-19)16(12-33-21)8-9-26-20(30)14-4-3-5-15(10-14)22(23,24)25/h3-7,10-12H,8-9H2,1-2H3,(H,26,30)
InChIKeyRQWIOIGJSLXGBE-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.47
Rot. Bonds7

About N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 18564667) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID18564667
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nc3scc(CCNC(=O)c4cccc(C(F)(F)F)c4)n3n2)cc1OC
InChIInChI=1S/C22H19F3N4O3S/c1-31-17-7-6-13(11-18(17)32-2)19-27-21-29(28-19)16(12-33-21)8-9-26-20(30)14-4-3-5-15(10-14)22(23,24)25/h3-7,10-12H,8-9H2,1-2H3,(H,26,30)
InChIKeyRQWIOIGJSLXGBE-UHFFFAOYSA-N
XLogP4.47
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 18564667) is N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide is COc1ccc(-c2nc3scc(CCNC(=O)c4cccc(C(F)(F)F)c4)n3n2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RQWIOIGJSLXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-31-17-7-6-13(11-18(17)32-2)19-27-21-29(28-19)16(12-33-21)8-9-26-20(30)14-4-3-5-15(10-14)22(23,24)25/h3-7,10-12H,8-9H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 476.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18564667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).