N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide

C22H26N4OS — CID 58312395

IUPACN'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(C)cc3)ns2)cc1C
InChIInChI=1S/C22H26N4OS/c1-6-26(5)14-23-19-11-17(4)20(12-16(19)3)27-22-24-21(25-28-22)13-18-9-7-15(2)8-10-18/h7-12,14H,6,13H2,1-5H3/b23-14+
InChIKeySTUMFIUMGKNSGP-OEAKJJBVSA-N
MW394.54 g/mol
LogP5.46
Rot. Bonds7

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

N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58312395) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58312395
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(C)cc3)ns2)cc1C
InChIInChI=1S/C22H26N4OS/c1-6-26(5)14-23-19-11-17(4)20(12-16(19)3)27-22-24-21(25-28-22)13-18-9-7-15(2)8-10-18/h7-12,14H,6,13H2,1-5H3/b23-14+
InChIKeySTUMFIUMGKNSGP-OEAKJJBVSA-N
XLogP5.46
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 58312395) is N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(C)cc3)ns2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is STUMFIUMGKNSGP-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-6-26(5)14-23-19-11-17(4)20(12-16(19)3)27-22-24-21(25-28-22)13-18-9-7-15(2)8-10-18/h7-12,14H,6,13H2,1-5H3/b23-14+.
What are the key properties of N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 394.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58312395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).