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

C23H24F3N3S — CID 90185180

IUPACN'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C
InChIInChI=1S/C23H24F3N3S/c1-5-29(4)14-27-20-11-15(2)18(10-16(20)3)12-22-28-21(13-30-22)17-6-8-19(9-7-17)23(24,25)26/h6-11,13-14H,5,12H2,1-4H3/b27-14+
InChIKeyAWKORVCJJJKHSE-MZJWZYIUSA-N
MW431.53 g/mol
LogP6.65
Rot. Bonds6

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

N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 90185180) has the molecular formula C23H24F3N3S and a molecular weight of 431.53 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID90185180
Molecular FormulaC23H24F3N3S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC NameN'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C
InChIInChI=1S/C23H24F3N3S/c1-5-29(4)14-27-20-11-15(2)18(10-16(20)3)12-22-28-21(13-30-22)17-6-8-19(9-7-17)23(24,25)26/h6-11,13-14H,5,12H2,1-4H3/b27-14+
InChIKeyAWKORVCJJJKHSE-MZJWZYIUSA-N
XLogP6.65
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.65
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'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 90185180) is N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is AWKORVCJJJKHSE-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H24F3N3S/c1-5-29(4)14-27-20-11-15(2)18(10-16(20)3)12-22-28-21(13-30-22)17-6-8-19(9-7-17)23(24,25)26/h6-11,13-14H,5,12H2,1-4H3/b27-14+.
What are the key properties of N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 431.53 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 90185180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).