N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide

C18H22F3N3OS — CID 66840717

IUPACN-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)C)cs2)cc1C
InChIInChI=1S/C18H22F3N3OS/c1-6-24(5)10-22-14-8-13(18(19,20)21)16(7-12(14)4)25-17-23-15(9-26-17)11(2)3/h7-11H,6H2,1-5H3/b22-10+
InChIKeyZCSCDLFRWGIBAB-LSHDLFTRSA-N
MW385.46 g/mol
LogP6.00
Rot. Bonds6

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

N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide (PubChem CID 66840717) has the molecular formula C18H22F3N3OS and a molecular weight of 385.46 g/mol. Its IUPAC name is N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide
PubChem CID66840717
Molecular FormulaC18H22F3N3OS
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC NameN-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)C)cs2)cc1C
InChIInChI=1S/C18H22F3N3OS/c1-6-24(5)10-22-14-8-13(18(19,20)21)16(7-12(14)4)25-17-23-15(9-26-17)11(2)3/h7-11H,6H2,1-5H3/b22-10+
InChIKeyZCSCDLFRWGIBAB-LSHDLFTRSA-N
XLogP6.00
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
The IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide (CID 66840717) is N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide.
What is the SMILES notation for N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
The canonical SMILES for N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)C)cs2)cc1C.
What is the InChIKey of N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
The InChIKey is ZCSCDLFRWGIBAB-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H22F3N3OS/c1-6-24(5)10-22-14-8-13(18(19,20)21)16(7-12(14)4)25-17-23-15(9-26-17)11(2)3/h7-11H,6H2,1-5H3/b22-10+.
What are the key properties of N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide has a molecular weight of 385.46 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-N'-[2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide is sourced from PubChem (CID 66840717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).