N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide

C24H26F3N3S — CID 144795047

IUPACN'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/CCc1cc(C)c(Cc2csc(-c3c(F)cc(F)cc3F)n2)cc1C
InChIInChI=1S/C24H26F3N3S/c1-5-30(4)14-28-7-6-17-8-16(3)18(9-15(17)2)10-20-13-31-24(29-20)23-21(26)11-19(25)12-22(23)27/h8-9,11-14H,5-7,10H2,1-4H3/b28-14+
InChIKeyLZDJYFHFMKKQLT-CCVNUDIWSA-N
MW445.55 g/mol
LogP5.96
Rot. Bonds8

About N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide

N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 144795047) has the molecular formula C24H26F3N3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide
PubChem CID144795047
Molecular FormulaC24H26F3N3S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/CCc1cc(C)c(Cc2csc(-c3c(F)cc(F)cc3F)n2)cc1C
InChIInChI=1S/C24H26F3N3S/c1-5-30(4)14-28-7-6-17-8-16(3)18(9-15(17)2)10-20-13-31-24(29-20)23-21(26)11-19(25)12-22(23)27/h8-9,11-14H,5-7,10H2,1-4H3/b28-14+
InChIKeyLZDJYFHFMKKQLT-CCVNUDIWSA-N
XLogP5.96
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide (CID 144795047) is N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/CCc1cc(C)c(Cc2csc(-c3c(F)cc(F)cc3F)n2)cc1C.
What is the InChIKey of N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is LZDJYFHFMKKQLT-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H26F3N3S/c1-5-30(4)14-28-7-6-17-8-16(3)18(9-15(17)2)10-20-13-31-24(29-20)23-21(26)11-19(25)12-22(23)27/h8-9,11-14H,5-7,10H2,1-4H3/b28-14+.
What are the key properties of N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 445.55 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2,5-dimethyl-4-[[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]methyl]phenyl]ethyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 144795047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).